(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155523020) has the molecular formula C83H117N25O24 and a molecular weight of 1849.00 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	155523020
Molecular Formula	C83H117N25O24
Molecular Weight	1849.00 g/mol
Exact Mass	1847.87
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChI	InChI=1S/C83H117N25O24/c1-42(109)70-82(131)107-61(36-46-39-95-51-13-6-4-11-49(46)51)81(130)102-55(20-24-63(85)112)75(124)103-58(28-31-91-66(115)26-22-54(97-43(2)110)74(123)100-56(78(127)108-70)21-25-64(86)113)77(126)104-59(34-44-16-18-47(111)19-17-44)79(128)105-60(35-45-38-94-50-12-5-3-10-48(45)50)80(129)99-53(15-9-30-93-83(89)90)73(122)101-57(23-27-69(118)119)76(125)106-62(37-65(87)114)72(121)96-40-67(116)92-32-33-132-41-68(117)98-52(71(88)120)14-7-8-29-84/h3-6,10-13,16-19,38-39,42,52-62,70,94-95,109,111H,7-9,14-15,20-37,40-41,84H2,1-2H3,(H2,85,112)(H2,86,113)(H2,87,114)(H2,88,120)(H,91,115)(H,92,116)(H,96,121)(H,97,110)(H,98,117)(H,99,129)(H,100,123)(H,101,122)(H,102,130)(H,103,124)(H,104,126)(H,105,128)(H,106,125)(H,107,131)(H,108,127)(H,118,119)(H4,89,90,93)/t42-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,70+/m1/s1
InChIKey	HFPSPIHTMDGMAD-JFVUTKDHSA-N
XLogP	-8.70
TPSA	815.35 Å²
H-Bond Donors	28
H-Bond Acceptors	25
Rotatable Bonds	47
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.00
LogP ≤ 5	-8.70
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	25

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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 155523020) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HFPSPIHTMDGMAD-JFVUTKDHSA-N. The full InChI is InChI=1S/C83H117N25O24/c1-42(109)70-82(131)107-61(36-46-39-95-51-13-6-4-11-49(46)51)81(130)102-55(20-24-63(85)112)75(124)103-58(28-31-91-66(115)26-22-54(97-43(2)110)74(123)100-56(78(127)108-70)21-25-64(86)113)77(126)104-59(34-44-16-18-47(111)19-17-44)79(128)105-60(35-45-38-94-50-12-5-3-10-48(45)50)80(129)99-53(15-9-30-93-83(89)90)73(122)101-57(23-27-69(118)119)76(125)106-62(37-65(87)114)72(121)96-40-67(116)92-32-33-132-41-68(117)98-52(71(88)120)14-7-8-29-84/h3-6,10-13,16-19,38-39,42,52-62,70,94-95,109,111H,7-9,14-15,20-37,40-41,84H2,1-2H3,(H2,85,112)(H2,86,113)(H2,87,114)(H2,88,120)(H,91,115)(H,92,116)(H,96,121)(H,97,110)(H,98,117)(H,99,129)(H,100,123)(H,101,122)(H,102,130)(H,103,124)(H,104,126)(H,105,128)(H,106,125)(H,107,131)(H,108,127)(H,118,119)(H4,89,90,93)/t42-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,70+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,21S)-21-acetamido-2,11-bis(3-amino-3-oxopropyl)-5-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocosane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155523020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).