(4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid (PubChem CID 59098646) has the molecular formula C93H140ClN19O30S2 and a molecular weight of 2103.83 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid
PubChem CID	59098646
Molecular Formula	C93H140ClN19O30S2
Molecular Weight	2103.83 g/mol
Exact Mass	2101.91
IUPAC Name	(4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid
SMILES	COC(=O)CN1CCN(CC(=O)OC)CCN(C(CCC(=O)NCC(NC(=O)CCC(C(=O)OC)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]2CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc3ccc(O)c(Cl)c3)NC(=O)[C@@H]3C[C@@H](O)CN3C2=O)C(=O)OC)CCN(CC(=O)OC)CC1
InChI	InChI=1S/C93H140ClN19O30S2/c1-57(2)40-66-87(129)98-58(3)55-144-145-56-70(91(133)113-48-61(114)44-73(113)90(132)103-67(85(127)97-47-77(118)99-66)42-59-16-20-74(115)63(94)41-59)104-86(128)65(17-23-78(119)120)101-88(130)68(43-60-45-95-64-15-13-12-14-62(60)64)102-89(131)69(100-76(117)22-19-72(93(135)143-11)112-38-34-109(53-83(125)140-8)30-26-106(50-80(122)137-5)27-31-110(35-39-112)54-84(126)141-9)46-96-75(116)21-18-71(92(134)142-10)111-36-32-107(51-81(123)138-6)28-24-105(49-79(121)136-4)25-29-108(33-37-111)52-82(124)139-7/h12-16,20,41,45,57-58,61,65-73,95,114-115H,17-19,21-40,42-44,46-56H2,1-11H3,(H,96,116)(H,97,127)(H,98,129)(H,99,118)(H,100,117)(H,101,130)(H,102,131)(H,103,132)(H,104,128)(H,119,120)/t58-,61-,65-,66+,67+,68+,69?,70+,71?,72?,73+/m1/s1
InChIKey	PJRNDJMBIZLXJK-QNNBTQMBSA-N
XLogP	-4.65
TPSA	612.08 Å²
H-Bond Donors	13
H-Bond Acceptors	39
Rotatable Bonds	40
Heavy Atoms	145
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.83
LogP ≤ 5	-4.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid (CID 59098646) is (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid is COC(=O)CN1CCN(CC(=O)OC)CCN(C(CCC(=O)NCC(NC(=O)CCC(C(=O)OC)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]2CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc3ccc(O)c(Cl)c3)NC(=O)[C@@H]3C[C@@H](O)CN3C2=O)C(=O)OC)CCN(CC(=O)OC)CC1.

What is the InChIKey of (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid?

The InChIKey is PJRNDJMBIZLXJK-QNNBTQMBSA-N. The full InChI is InChI=1S/C93H140ClN19O30S2/c1-57(2)40-66-87(129)98-58(3)55-144-145-56-70(91(133)113-48-61(114)44-73(113)90(132)103-67(85(127)97-47-77(118)99-66)42-59-16-20-74(115)63(94)41-59)104-86(128)65(17-23-78(119)120)101-88(130)68(43-60-45-95-64-15-13-12-14-62(60)64)102-89(131)69(100-76(117)22-19-72(93(135)143-11)112-38-34-109(53-83(125)140-8)30-26-106(50-80(122)137-5)27-31-110(35-39-112)54-84(126)141-9)46-96-75(116)21-18-71(92(134)142-10)111-36-32-107(51-81(123)138-6)28-24-105(49-79(121)136-4)25-29-108(33-37-111)52-82(124)139-7/h12-16,20,41,45,57-58,61,65-73,95,114-115H,17-19,21-40,42-44,46-56H2,1-11H3,(H,96,116)(H,97,127)(H,98,129)(H,99,118)(H,100,117)(H,101,130)(H,102,131)(H,103,132)(H,104,128)(H,119,120)/t58-,61-,65-,66+,67+,68+,69?,70+,71?,72?,73+/m1/s1.

What are the key properties of (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4R)-4-[[(2S)-2-[2,3-bis[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59098646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).