(1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid

(1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid (PubChem CID 46879946) has the molecular formula C64H88N16O16S4 and a molecular weight of 1465.77 g/mol. Its IUPAC name is (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid.

Molecular Properties

Compound Name	(1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid
PubChem CID	46879946
Molecular Formula	C64H88N16O16S4
Molecular Weight	1465.77 g/mol
Exact Mass	1464.54
IUPAC Name	(1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid
SMILES	CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N2
InChI	InChI=1S/C64H88N16O16S4/c1-33(2)23-40-57(88)75-43-29-98-97-28-42(55(86)68-27-49(84)79-52(61(92)71-38(56(87)72-40)17-11-12-21-65)50(35-13-7-5-8-14-35)36-15-9-6-10-16-36)74-59(90)44(76-60(91)51(34(3)4)78-48(83)26-67-54(85)39-18-19-47(82)70-39)30-99-100-31-45(64(95)96)77-62(93)53-46(81)20-22-80(53)63(94)41(73-58(43)89)24-37-25-66-32-69-37/h5-10,13-16,25,32-34,38-46,50-53,81H,11-12,17-24,26-31,65H2,1-4H3,(H,66,69)(H,67,85)(H,68,86)(H,70,82)(H,71,92)(H,72,87)(H,73,89)(H,74,90)(H,75,88)(H,76,91)(H,77,93)(H,78,83)(H,79,84)(H,95,96)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-,53-/m0/s1
InChIKey	IVKLSMVTZWVITC-GLNHKFLLSA-N
XLogP	-2.67
TPSA	481.74 Å²
H-Bond Donors	16
H-Bond Acceptors	21
Rotatable Bonds	19
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.77
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid?

The IUPAC name of (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid (CID 46879946) is (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid.

What is the SMILES notation for (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid?

The canonical SMILES for (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N2.

What is the InChIKey of (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid?

The InChIKey is IVKLSMVTZWVITC-GLNHKFLLSA-N. The full InChI is InChI=1S/C64H88N16O16S4/c1-33(2)23-40-57(88)75-43-29-98-97-28-42(55(86)68-27-49(84)79-52(61(92)71-38(56(87)72-40)17-11-12-21-65)50(35-13-7-5-8-14-35)36-15-9-6-10-16-36)74-59(90)44(76-60(91)51(34(3)4)78-48(83)26-67-54(85)39-18-19-47(82)70-39)30-99-100-31-45(64(95)96)77-62(93)53-46(81)20-22-80(53)63(94)41(73-58(43)89)24-37-25-66-32-69-37/h5-10,13-16,25,32-34,38-46,50-53,81H,11-12,17-24,26-31,65H2,1-4H3,(H,66,69)(H,67,85)(H,68,86)(H,70,82)(H,71,92)(H,72,87)(H,73,89)(H,74,90)(H,75,88)(H,76,91)(H,77,93)(H,78,83)(H,79,84)(H,95,96)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-,53-/m0/s1.

What are the key properties of (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid?

Where does this data come from?

All data for (1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid is sourced from PubChem (CID 46879946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).