N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide

C136H192N38O32S4 — CID 46883981

IUPACN,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)CCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIInChI=1S/C136H192N38O32S4/c1-71(2)55-97-123(199)159-87(57-79-37-45-83(177)46-38-79)109(187)129(205)173-53-23-31-95(173)121(197)163-93(113(137)189)69-207-209-135(7,8)111(127(203)165-107(73(5)175)125(201)149-63-101(181)157-89(61-77-33-41-81(42-34-77)153-133(143)144)115(191)151-65-103(183)169(11)67-105(185)171(97)13)167-119(195)91(59-75-25-17-15-18-26-75)161-117(193)85(29-21-51-147-131(139)140)155-99(179)49-50-100(180)156-86(30-22-52-148-132(141)142)118(194)162-92(60-76-27-19-16-20-28-76)120(196)168-112-128(204)166-108(74(6)176)126(202)150-64-102(182)158-90(62-78-35-43-82(44-36-78)154-134(145)146)116(192)152-66-104(184)170(12)68-106(186)172(14)98(56-72(3)4)124(200)160-88(58-80-39-47-84(178)48-40-80)110(188)130(206)174-54-24-32-96(174)122(198)164-94(114(138)190)70-208-210-136(112,9)10/h15-20,25-28,33-48,71-74,85-98,107-108,111-112,175-178H,21-24,29-32,49-70H2,1-14H3,(H2,137,189)(H2,138,190)(H,149,201)(H,150,202)(H,151,191)(H,152,192)(H,155,179)(H,156,180)(H,157,181)(H,158,182)(H,159,199)(H,160,200)(H,161,193)(H,162,194)(H,163,197)(H,164,198)(H,165,203)(H,166,204)(H,167,195)(H,168,196)(H4,139,140,147)(H4,141,142,148)(H4,143,144,153)(H4,145,146,154)/t73-,74-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,107+,108+,111-,112-/m1/s1
InChIKeyOOPGUWBDBVXBMU-MCJNUYKLSA-N
MW2999.53 g/mol
LogP-7.11
Rot. Bonds43

About N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide

N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide (PubChem CID 46883981) has the molecular formula C136H192N38O32S4 and a molecular weight of 2999.53 g/mol. Its IUPAC name is N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide.

Molecular Properties

Compound NameN,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
PubChem CID46883981
Molecular FormulaC136H192N38O32S4
Molecular Weight2999.53 g/mol
Exact Mass2997.34
IUPAC NameN,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)CCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIInChI=1S/C136H192N38O32S4/c1-71(2)55-97-123(199)159-87(57-79-37-45-83(177)46-38-79)109(187)129(205)173-53-23-31-95(173)121(197)163-93(113(137)189)69-207-209-135(7,8)111(127(203)165-107(73(5)175)125(201)149-63-101(181)157-89(61-77-33-41-81(42-34-77)153-133(143)144)115(191)151-65-103(183)169(11)67-105(185)171(97)13)167-119(195)91(59-75-25-17-15-18-26-75)161-117(193)85(29-21-51-147-131(139)140)155-99(179)49-50-100(180)156-86(30-22-52-148-132(141)142)118(194)162-92(60-76-27-19-16-20-28-76)120(196)168-112-128(204)166-108(74(6)176)126(202)150-64-102(182)158-90(62-78-35-43-82(44-36-78)154-134(145)146)116(192)152-66-104(184)170(12)68-106(186)172(14)98(56-72(3)4)124(200)160-88(58-80-39-47-84(178)48-40-80)110(188)130(206)174-54-24-32-96(174)122(198)164-94(114(138)190)70-208-210-136(112,9)10/h15-20,25-28,33-48,71-74,85-98,107-108,111-112,175-178H,21-24,29-32,49-70H2,1-14H3,(H2,137,189)(H2,138,190)(H,149,201)(H,150,202)(H,151,191)(H,152,192)(H,155,179)(H,156,180)(H,157,181)(H,158,182)(H,159,199)(H,160,200)(H,161,193)(H,162,194)(H,163,197)(H,164,198)(H,165,203)(H,166,204)(H,167,195)(H,168,196)(H4,139,140,147)(H4,141,142,148)(H4,143,144,153)(H4,145,146,154)/t73-,74-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,107+,108+,111-,112-/m1/s1
InChIKeyOOPGUWBDBVXBMU-MCJNUYKLSA-N
XLogP-7.11
TPSA1094.50 Ų
H-Bond Donors36
H-Bond Acceptors40
Rotatable Bonds43
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002999.53
LogP ≤ 5-7.11
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide with MolForge

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Related Compounds

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-carbamimidamidophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 44585827
H-Arg-Phe-Pen-Thr-Gly-Phe(4-NH2)-Phe-Gly-Sar-N(Me)Leu-Tyr-Pro-Cys-OH
CID 44585828
(4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide
CID 46883958
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 71719700
H-Asp-Pro-Ala-Ala-Thr-Ala-Tyr-Cys(1)-Arg-D-Phe-D-Phe-Asn-Ala-Phe-Cys(1)-Tyr-Ala-Arg-Lys-Leu-OH
CID 71719701
H-Asp-Pro-Ala-Ala-Thr-Ala-Tyr-Cys(1)-Arg-Phe-D-Phe-Asn-Ala-Phe-Cys(1)-Tyr-Ala-Arg-Lys-Leu-OH
CID 118718840
Ac-Thr-Ala-Tyr-Cys(1)-Arg-Phe-Phe-Asn-Ala-Phe-Cys(1)-Tyr-Ala-Arg-NH2
CID 122178146
Ac-Thr-Thr-Tyr-Cys(1)-Arg-Phe-Phe-Asn-Ala-Phe-Cys(1)-Tyr-Thr-Arg-NH2
CID 122178147
Ac-Thr-Cys(1)-Tyr-Cys(2)-Arg-Phe-Phe-Asn-Ala-Phe-D-Cys(2)-Tyr-Cys(1)-Arg-NH2
CID 122178148
cyclo[Ala-Phe-Thr-Tyr-D-Pro-Pro-Tyr-Thr-Arg-Phe-Phe-Asn]
CID 122178150
H-Arg-Arg-2Nal-Cys(1)-Tyr-Arg-Lys-D-Lys-Pro-Tyr-Arg-Arg-Cys(1)-Lys(2)-OH.H-Lys-Pro-Val-Ser-Leu-Ser-Phe(4-NH2)-Arg-Ser-Ala-(2)
CID 134146914
H-Asp-Pro-Ala-Ala-Thr-Ala-Tyr-Cys(1)-D-Arg-Phe-Phe-Asn-Ala-Phe-Cys(1)-Tyr-Ala-Arg-Lys-Leu-OH
CID 71716059

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?
The IUPAC name of N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide (CID 46883981) is N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide.
What is the SMILES notation for N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?
The canonical SMILES for N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide is [H]/N=C(/N)NCCC[C@H](NC(=O)CCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C.
What is the InChIKey of N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?
The InChIKey is OOPGUWBDBVXBMU-MCJNUYKLSA-N. The full InChI is InChI=1S/C136H192N38O32S4/c1-71(2)55-97-123(199)159-87(57-79-37-45-83(177)46-38-79)109(187)129(205)173-53-23-31-95(173)121(197)163-93(113(137)189)69-207-209-135(7,8)111(127(203)165-107(73(5)175)125(201)149-63-101(181)157-89(61-77-33-41-81(42-34-77)153-133(143)144)115(191)151-65-103(183)169(11)67-105(185)171(97)13)167-119(195)91(59-75-25-17-15-18-26-75)161-117(193)85(29-21-51-147-131(139)140)155-99(179)49-50-100(180)156-86(30-22-52-148-132(141)142)118(194)162-92(60-76-27-19-16-20-28-76)120(196)168-112-128(204)166-108(74(6)176)126(202)150-64-102(182)158-90(62-78-35-43-82(44-36-78)154-134(145)146)116(192)152-66-104(184)170(12)68-106(186)172(14)98(56-72(3)4)124(200)160-88(58-80-39-47-84(178)48-40-80)110(188)130(206)174-54-24-32-96(174)122(198)164-94(114(138)190)70-208-210-136(112,9)10/h15-20,25-28,33-48,71-74,85-98,107-108,111-112,175-178H,21-24,29-32,49-70H2,1-14H3,(H2,137,189)(H2,138,190)(H,149,201)(H,150,202)(H,151,191)(H,152,192)(H,155,179)(H,156,180)(H,157,181)(H,158,182)(H,159,199)(H,160,200)(H,161,193)(H,162,194)(H,163,197)(H,164,198)(H,165,203)(H,166,204)(H,167,195)(H,168,196)(H4,139,140,147)(H4,141,142,148)(H4,143,144,153)(H4,145,146,154)/t73-,74-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,107+,108+,111-,112-/m1/s1.
What are the key properties of N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?
N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide has a molecular weight of 2999.53 g/mol, XLogP of -7.11, 43 rotatable bonds, 36 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(4S,7S,16S,22S,25R,30R,33S)-16-[(4-carbamimidamidophenyl)methyl]-30-carbamoyl-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontan-25-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 46883981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).