3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid

3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid (PubChem CID 159387483) has the molecular formula C106H164N24O28S and a molecular weight of 2254.68 g/mol. Its IUPAC name is 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid.

Molecular Properties

Compound Name	3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid
PubChem CID	159387483
Molecular Formula	C106H164N24O28S
Molecular Weight	2254.68 g/mol
Exact Mass	2253.19
IUPAC Name	3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid
SMILES	[H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CCc3ccccc32)CC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@H](C)CC)CC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](C)NC(C)=O)CNC(=O)CCN2C(=O)CC(SCC[C@H](C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC1=O)C2=O
InChI	InChI=1S/C106H164N24O28S/c1-16-54(6)69-49-81(136)59(11)119-101(155)76(127-94(148)61(13)116-63(15)132)51-115-86(140)35-40-130-88(142)50-84(104(130)158)159-41-36-73(98(152)120-60(12)91(108)145)123-93(147)55(7)44-79(134)57(9)118-95(149)66(23-19-37-113-105(109)110)47-80(135)58(10)117-92(146)56(8)45-82(137)74(42-52(2)3)125-96(150)67(46-65-28-27-64-22-17-18-24-68(64)65)48-83(138)71(29-32-85(107)139)122-99(153)72(25-20-38-114-106(111)112)124-100(154)75(43-53(4)5)126-103(157)90(62(14)131)128-102(156)77-26-21-39-129(77)87(141)33-31-78(133)70(121-97(69)151)30-34-89(143)144/h17-18,22,24,28,52-62,66-67,69-77,84,90,131H,16,19-21,23,25-27,29-51H2,1-15H3,(H2,107,139)(H2,108,145)(H,115,140)(H,116,132)(H,117,146)(H,118,149)(H,119,155)(H,120,152)(H,121,151)(H,122,153)(H,123,147)(H,124,154)(H,125,150)(H,126,157)(H,127,148)(H,128,156)(H,143,144)(H4,109,110,113)(H4,111,112,114)/t54-,55-,56-,57+,58+,59+,60-,61+,62-,66-,67+,69+,70+,71-,72-,73-,74+,75+,76-,77+,84?,90-/m1/s1
InChIKey	LLRKXXYINYXMKW-CNAZUKDLSA-N
XLogP	-2.87
TPSA	835.02 Å²
H-Bond Donors	24
H-Bond Acceptors	30
Rotatable Bonds	29
Heavy Atoms	159
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2254.68
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	30

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid?

The IUPAC name of 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid (CID 159387483) is 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid.

What is the SMILES notation for 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid?

The canonical SMILES for 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CCc3ccccc32)CC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@H](C)CC)CC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](C)NC(C)=O)CNC(=O)CCN2C(=O)CC(SCC[C@H](C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC1=O)C2=O.

What is the InChIKey of 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid?

The InChIKey is LLRKXXYINYXMKW-CNAZUKDLSA-N. The full InChI is InChI=1S/C106H164N24O28S/c1-16-54(6)69-49-81(136)59(11)119-101(155)76(127-94(148)61(13)116-63(15)132)51-115-86(140)35-40-130-88(142)50-84(104(130)158)159-41-36-73(98(152)120-60(12)91(108)145)123-93(147)55(7)44-79(134)57(9)118-95(149)66(23-19-37-113-105(109)110)47-80(135)58(10)117-92(146)56(8)45-82(137)74(42-52(2)3)125-96(150)67(46-65-28-27-64-22-17-18-24-68(64)65)48-83(138)71(29-32-85(107)139)122-99(153)72(25-20-38-114-106(111)112)124-100(154)75(43-53(4)5)126-103(157)90(62(14)131)128-102(156)77-26-21-39-129(77)87(141)33-31-78(133)70(121-97(69)151)30-34-89(143)144/h17-18,22,24,28,52-62,66-67,69-77,84,90,131H,16,19-21,23,25-27,29-51H2,1-15H3,(H2,107,139)(H2,108,145)(H,115,140)(H,116,132)(H,117,146)(H,118,149)(H,119,155)(H,120,152)(H,121,151)(H,122,153)(H,123,147)(H,124,154)(H,125,150)(H,126,157)(H,127,148)(H,128,156)(H,143,144)(H4,109,110,113)(H4,111,112,114)/t54-,55-,56-,57+,58+,59+,60-,61+,62-,66-,67+,69+,70+,71-,72-,73-,74+,75+,76-,77+,84?,90-/m1/s1.

What are the key properties of 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid?

Where does this data come from?

All data for 3-[(7R,10S,13S,16S,25S,28R,31S,34R,37R,40S,43S,46R,49S,52R,55S,58R,61R)-7-[[(2S)-2-acetamidopropanoyl]amino]-61-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-37-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-34,52-bis(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-40-(3H-inden-1-ylmethyl)-10,46,49,55,58-pentamethyl-31,43-bis(2-methylpropyl)-4,8,11,14,17,20,26,29,32,35,38,41,44,47,50,53,56,59,67,68-icosaoxo-64-thia-1,5,9,15,21,27,30,33,36,42,48,54,60-tridecazatricyclo[63.2.1.021,25]octahexacontan-16-yl]propanoic acid is sourced from PubChem (CID 159387483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).