trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C43H49ClN6O10 — CID 71458252

IUPACtrans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C43H49ClN6O10/c1-45-39(55)36(21-26-23-46-33-22-27(44)13-16-29(26)33)50-40(56)32(17-18-37(52)53)47-41(57)35(19-24-7-3-2-4-8-24)49-42(58)34(20-25-11-14-28(51)15-12-25)48-38(54)30-9-5-6-10-31(30)43(59)60/h2-4,7-8,11-16,22-23,30-32,34-36,46,51H,5-6,9-10,17-21H2,1H3,(H,45,55)(H,47,57)(H,48,54)(H,49,58)(H,50,56)(H,52,53)(H,59,60)/t30-,31-,32-,34-,35-,36-/m0/s1
InChIKeyPZMAKUKVUZOEGE-OGLQLMJVSA-N
MW845.35 g/mol
LogP3.00
Rot. Bonds19

About trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 71458252) has the molecular formula C43H49ClN6O10 and a molecular weight of 845.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID71458252
Molecular FormulaC43H49ClN6O10
Molecular Weight845.35 g/mol
Exact Mass844.32
IUPAC Nametrans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C43H49ClN6O10/c1-45-39(55)36(21-26-23-46-33-22-27(44)13-16-29(26)33)50-40(56)32(17-18-37(52)53)47-41(57)35(19-24-7-3-2-4-8-24)49-42(58)34(20-25-11-14-28(51)15-12-25)48-38(54)30-9-5-6-10-31(30)43(59)60/h2-4,7-8,11-16,22-23,30-32,34-36,46,51H,5-6,9-10,17-21H2,1H3,(H,45,55)(H,47,57)(H,48,54)(H,49,58)(H,50,56)(H,52,53)(H,59,60)/t30-,31-,32-,34-,35-,36-/m0/s1
InChIKeyPZMAKUKVUZOEGE-OGLQLMJVSA-N
XLogP3.00
TPSA256.12 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.35
LogP ≤ 53.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

[4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium
CID 91929526
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71458253
trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 18661254
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 19947344
4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264797
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248876
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18491552
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18301250
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11978879
cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 24906019
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 145458784
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699752

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 71458252) is trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PZMAKUKVUZOEGE-OGLQLMJVSA-N. The full InChI is InChI=1S/C43H49ClN6O10/c1-45-39(55)36(21-26-23-46-33-22-27(44)13-16-29(26)33)50-40(56)32(17-18-37(52)53)47-41(57)35(19-24-7-3-2-4-8-24)49-42(58)34(20-25-11-14-28(51)15-12-25)48-38(54)30-9-5-6-10-31(30)43(59)60/h2-4,7-8,11-16,22-23,30-32,34-36,46,51H,5-6,9-10,17-21H2,1H3,(H,45,55)(H,47,57)(H,48,54)(H,49,58)(H,50,56)(H,52,53)(H,59,60)/t30-,31-,32-,34-,35-,36-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 845.35 g/mol, XLogP of 3.00, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71458252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).