(4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

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

About (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid

(4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid (PubChem CID 175989925) has the molecular formula C85H121N25O27S2 and a molecular weight of 1989.18 g/mol. Its IUPAC name is (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid.

Molecular Properties

Compound Name	(4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid
PubChem CID	175989925
Molecular Formula	C85H121N25O27S2
Molecular Weight	1989.18 g/mol
Exact Mass	1987.83
IUPAC Name	(4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid
SMILES	[H]/N=C(\N)NCCCC(NC(=O)[C@H](N)CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H]1CSSC[C@@H](C(=O)O)/N=C(/O)[C@H](CCCCN)/N=C(/O)[C@H](Cc2ccc(O)cc2)/N=C(/O)C(CC(N)=O)/N=C(\O)C/N=C(\O)[C@@H](CCCCN)/N=C(\O)[C@@H](CO)/N=C(\O)[C@@H](CC(=O)O)/N=C(/O)[C@@H](Cc2ccc(O)cc2)/N=C/1O
InChI	InChI=1S/C85H121N25O27S2/c1-42(97-82(134)63-15-9-29-110(63)83(135)59(32-45-36-94-50-11-3-2-10-48(45)50)99-67(117)38-96-73(125)54(24-25-64(89)114)103-74(126)53(14-8-28-93-85(91)92)100-71(123)49(88)33-68(118)119)70(122)108-61-40-138-139-41-62(84(136)137)109-75(127)52(13-5-7-27-87)102-76(128)55(30-43-16-20-46(112)21-17-43)104-78(130)57(34-65(90)115)98-66(116)37-95-72(124)51(12-4-6-26-86)101-80(132)60(39-111)107-79(131)58(35-69(120)121)106-77(129)56(105-81(61)133)31-44-18-22-47(113)23-19-44/h2-3,10-11,16-23,36,42,49,51-63,94,111-113H,4-9,12-15,24-35,37-41,86-88H2,1H3,(H2,89,114)(H2,90,115)(H,95,124)(H,96,125)(H,97,134)(H,98,116)(H,99,117)(H,100,123)(H,101,132)(H,102,128)(H,103,126)(H,104,130)(H,105,133)(H,106,129)(H,107,131)(H,108,122)(H,109,127)(H,118,119)(H,120,121)(H,136,137)(H4,91,92,93)/t42-,49-,51-,52+,53?,54?,55+,56-,57?,58-,59-,60-,61-,62+,63+/m1/s1
InChIKey	PASJENGOAPNELQ-HBDLVJSZSA-N
XLogP	-1.87
TPSA	902.74 Å²
H-Bond Donors	30
H-Bond Acceptors	30
Rotatable Bonds	42
Heavy Atoms	139
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.18
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Analyze (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid?

The IUPAC name of (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid (CID 175989925) is (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid.

What is the SMILES notation for (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid?

The canonical SMILES for (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid is [H]/N=C(\N)NCCCC(NC(=O)[C@H](N)CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H]1CSSC[C@@H](C(=O)O)/N=C(/O)[C@H](CCCCN)/N=C(/O)[C@H](Cc2ccc(O)cc2)/N=C(/O)C(CC(N)=O)/N=C(\O)C/N=C(\O)[C@@H](CCCCN)/N=C(\O)[C@@H](CO)/N=C(\O)[C@@H](CC(=O)O)/N=C(/O)[C@@H](Cc2ccc(O)cc2)/N=C/1O.

What is the InChIKey of (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid?

The InChIKey is PASJENGOAPNELQ-HBDLVJSZSA-N. The full InChI is InChI=1S/C85H121N25O27S2/c1-42(97-82(134)63-15-9-29-110(63)83(135)59(32-45-36-94-50-11-3-2-10-48(45)50)99-67(117)38-96-73(125)54(24-25-64(89)114)103-74(126)53(14-8-28-93-85(91)92)100-71(123)49(88)33-68(118)119)70(122)108-61-40-138-139-41-62(84(136)137)109-75(127)52(13-5-7-27-87)102-76(128)55(30-43-16-20-46(112)21-17-43)104-78(130)57(34-65(90)115)98-66(116)37-95-72(124)51(12-4-6-26-86)101-80(132)60(39-111)107-79(131)58(35-69(120)121)106-77(129)56(105-81(61)133)31-44-18-22-47(113)23-19-44/h2-3,10-11,16-23,36,42,49,51-63,94,111-113H,4-9,12-15,24-35,37-41,86-88H2,1H3,(H2,89,114)(H2,90,115)(H,95,124)(H,96,125)(H,97,134)(H,98,116)(H,99,117)(H,100,123)(H,101,132)(H,102,128)(H,103,126)(H,104,130)(H,105,133)(H,106,129)(H,107,131)(H,108,122)(H,109,127)(H,118,119)(H,120,121)(H,136,137)(H4,91,92,93)/t42-,49-,51-,52+,53?,54?,55+,56-,57?,58-,59-,60-,61-,62+,63+/m1/s1.

What are the key properties of (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid?

Where does this data come from?

All data for (4R,7S,10S,19R,22R,25R,28R,31S)-31-[[(2R)-2-[[(2S)-1-[(2R)-2-[[2-[[5-amino-2-[[2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-7,19-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-25-(carboxymethyl)-6,9,12,15,18,21,24,27,30-nonahydroxy-22-(hydroxymethyl)-10,28-bis[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriaconta-5,8,11,14,17,20,23,26,29-nonaene-4-carboxylic acid is sourced from PubChem (CID 175989925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).