3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid

C103H166FN31O28 — CID 162654969

IUPAC3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(N)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C103H166FN31O28/c1-14-55(12)82(129-98(160)74(41-54(10)11)134-35-20-25-73(134)85(107)147)100(162)127-70(40-53(8)9)95(157)125-68(38-51(4)5)93(155)119-61(24-19-34-113-103(110)111)87(149)123-69(39-52(6)7)94(156)124-67(37-50(2)3)92(154)118-60(23-18-33-112-102(108)109)86(148)114-46-77(138)116-62(26-29-76(105)137)89(151)126-71(42-57-21-16-15-17-22-57)96(158)120-65-32-36-133-49-59(131-132-133)44-66(84(106)146)122-88(150)63(27-30-79(140)141)117-78(139)47-115-99(161)83(56(13)136)130-91(153)64(28-31-80(142)143)121-97(159)75-43-58(104)48-135(75)101(163)72(45-81(144)145)128-90(65)152/h15-17,21-22,49-56,58,60-75,82-83,136H,14,18-20,23-48H2,1-13H3,(H2,105,137)(H2,106,146)(H2,107,147)(H,114,148)(H,115,161)(H,116,138)(H,117,139)(H,118,154)(H,119,155)(H,120,158)(H,121,159)(H,122,150)(H,123,149)(H,124,156)(H,125,157)(H,126,151)(H,127,162)(H,128,152)(H,129,160)(H,130,153)(H,140,141)(H,142,143)(H,144,145)(H4,108,109,112)(H4,110,111,113)/t55-,56+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/m0/s1
InChIKeyAXQWPNMAWSOQDV-ARBBTTOVSA-N
MW2305.65 g/mol
LogP-7.63
Rot. Bonds59

About 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid

3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid (PubChem CID 162654969) has the molecular formula C103H166FN31O28 and a molecular weight of 2305.65 g/mol. Its IUPAC name is 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid
PubChem CID162654969
Molecular FormulaC103H166FN31O28
Molecular Weight2305.65 g/mol
Exact Mass2304.25
IUPAC Name3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(N)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C103H166FN31O28/c1-14-55(12)82(129-98(160)74(41-54(10)11)134-35-20-25-73(134)85(107)147)100(162)127-70(40-53(8)9)95(157)125-68(38-51(4)5)93(155)119-61(24-19-34-113-103(110)111)87(149)123-69(39-52(6)7)94(156)124-67(37-50(2)3)92(154)118-60(23-18-33-112-102(108)109)86(148)114-46-77(138)116-62(26-29-76(105)137)89(151)126-71(42-57-21-16-15-17-22-57)96(158)120-65-32-36-133-49-59(131-132-133)44-66(84(106)146)122-88(150)63(27-30-79(140)141)117-78(139)47-115-99(161)83(56(13)136)130-91(153)64(28-31-80(142)143)121-97(159)75-43-58(104)48-135(75)101(163)72(45-81(144)145)128-90(65)152/h15-17,21-22,49-56,58,60-75,82-83,136H,14,18-20,23-48H2,1-13H3,(H2,105,137)(H2,106,146)(H2,107,147)(H,114,148)(H,115,161)(H,116,138)(H,117,139)(H,118,154)(H,119,155)(H,120,158)(H,121,159)(H,122,150)(H,123,149)(H,124,156)(H,125,157)(H,126,151)(H,127,162)(H,128,152)(H,129,160)(H,130,153)(H,140,141)(H,142,143)(H,144,145)(H4,108,109,112)(H4,110,111,113)/t55-,56+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/m0/s1
InChIKeyAXQWPNMAWSOQDV-ARBBTTOVSA-N
XLogP-7.63
TPSA934.16 Ų
H-Bond Donors30
H-Bond Acceptors31
Rotatable Bonds59
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002305.65
LogP ≤ 5-7.63
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Sor-c13
CID 121596688
Secretin porcine
CID 16158472
H-Asp-Asn-D-Pro-Ser-Leu-Ser-Ile-Asp-Leu-Thr-Phe-His-Leu-Leu-Arg-Thr-Leu-Leu-Glu-Leu-Ala-Arg-Thr-Gln-Ser-Gln-Arg-Glu-Arg-Ala-Glu-Gln-Asn-Arg-Ile-Ile-Phe-Asp-Ser-Val-NH2
CID 44321641
Nbi-5788
CID 25084501
RVD-Hpalpha
CID 90488874
[125I]secretin (pig)
CID 155817399
pentanoyl-Asp-Leu-Thr-D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-DL-Nle-Ala-Arg-Ala-Glu-Gln-Aib-Ala-Gln-Glu(1)-Ala-Aib-Lys(1)-Asn-Arg-Lys-Leu-DL-Nle-Glu-Aib-Ile-NH2
CID 127029856
Ac-Asp-Leu-Thr-D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-DL-Nle-Ala-Arg-Ala-Glu-Gln-Aib-Ala-Gln-Glu(1)-Ala-Aib-Lys(1)-Asn-Arg-Lys-Leu-DL-Nle-Glu-Aib-Ile-NH2
CID 127030817
propionyl-Asp-Leu-Thr-D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-DL-Nle-Ala-Arg-Ala-Glu-Gln-Aib-Ala-Gln-Glu(1)-Ala-Aib-Lys(1)-Asn-Arg-Lys-Leu-DL-Nle-Glu-Aib-Ile-NH2
CID 127031126
decanoyl-Asp-Leu-Thr-D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-DL-Nle-Ala-Arg-Ala-Glu-Gln-Aib-Ala-Gln-Glu(1)-Ala-Aib-Lys(1)-Asn-Arg-Lys-Leu-DL-Nle-Glu-Aib-Ile-NH2
CID 127031129
Ac-Asp-Leu-Thr-D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-DL-Nle-Ala-Arg-Ala-Glu-Gln-Aib-Ala-Gln-Glu(1)-Ala-His-Lys(1)-Asn-Arg-Lys-Leu-DL-Nle-Glu-Aib-Ile-NH2
CID 127031736
Ac-Asp-Leu-Thr-D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-DL-Nle-Ala-Arg-Ala-Glu-Gln-DL-aMeLeu-Ala-Ala-Glu(1)-Ala-His-Lys(1)-Asn-Arg-Lys-Leu-DL-Nle-Glu-DL-aMeLeu-Ile-NH2
CID 127031738

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid?
The IUPAC name of 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid (CID 162654969) is 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid.
What is the SMILES notation for 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid?
The canonical SMILES for 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(N)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid?
The InChIKey is AXQWPNMAWSOQDV-ARBBTTOVSA-N. The full InChI is InChI=1S/C103H166FN31O28/c1-14-55(12)82(129-98(160)74(41-54(10)11)134-35-20-25-73(134)85(107)147)100(162)127-70(40-53(8)9)95(157)125-68(38-51(4)5)93(155)119-61(24-19-34-113-103(110)111)87(149)123-69(39-52(6)7)94(156)124-67(37-50(2)3)92(154)118-60(23-18-33-112-102(108)109)86(148)114-46-77(138)116-62(26-29-76(105)137)89(151)126-71(42-57-21-16-15-17-22-57)96(158)120-65-32-36-133-49-59(131-132-133)44-66(84(106)146)122-88(150)63(27-30-79(140)141)117-78(139)47-115-99(161)83(56(13)136)130-91(153)64(28-31-80(142)143)121-97(159)75-43-58(104)48-135(75)101(163)72(45-81(144)145)128-90(65)152/h15-17,21-22,49-56,58,60-75,82-83,136H,14,18-20,23-48H2,1-13H3,(H2,105,137)(H2,106,146)(H2,107,147)(H,114,148)(H,115,161)(H,116,138)(H,117,139)(H,118,154)(H,119,155)(H,120,158)(H,121,159)(H,122,150)(H,123,149)(H,124,156)(H,125,157)(H,126,151)(H,127,162)(H,128,152)(H,129,160)(H,130,153)(H,140,141)(H,142,143)(H,144,145)(H4,108,109,112)(H4,110,111,113)/t55-,56+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/m0/s1.
What are the key properties of 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid?
3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid has a molecular weight of 2305.65 g/mol, XLogP of -7.63, 59 rotatable bonds, 30 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,7S,11S,13S,16S,19S,25S,28S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-28-carbamoyl-16-(2-carboxyethyl)-7-(carboxymethyl)-11-fluoro-19-[(1R)-1-hydroxyethyl]-5,8,14,17,20,23,26-heptaoxo-1,6,9,15,18,21,24,27,31,32-decazatricyclo[28.2.1.09,13]tritriaconta-30(33),31-dien-25-yl]propanoic acid is sourced from PubChem (CID 162654969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).