(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid

C30H46N4O7 — CID 18654289

IUPAC(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)O)[C@@H](C)CC
InChIInChI=1S/C30H46N4O7/c1-8-17(3)25(33-28(39)26(18(4)9-2)34-29(40)41-30(5,6)7)27(38)32-22(23(35)15-24(36)37)14-19-16-31-21-13-11-10-12-20(19)21/h10-13,16-18,22-23,25-26,31,35H,8-9,14-15H2,1-7H3,(H,32,38)(H,33,39)(H,34,40)(H,36,37)/t17-,18-,22-,23?,25-,26-/m0/s1
InChIKeyMQUMPAUFGWDMOG-QOHOCSIDSA-N
MW574.72 g/mol
LogP3.50
Rot. Bonds14

About (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid

(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 18654289) has the molecular formula C30H46N4O7 and a molecular weight of 574.72 g/mol. Its IUPAC name is (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
PubChem CID18654289
Molecular FormulaC30H46N4O7
Molecular Weight574.72 g/mol
Exact Mass574.34
IUPAC Name(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)O)[C@@H](C)CC
InChIInChI=1S/C30H46N4O7/c1-8-17(3)25(33-28(39)26(18(4)9-2)34-29(40)41-30(5,6)7)27(38)32-22(23(35)15-24(36)37)14-19-16-31-21-13-11-10-12-20(19)21/h10-13,16-18,22-23,25-26,31,35H,8-9,14-15H2,1-7H3,(H,32,38)(H,33,39)(H,34,40)(H,36,37)/t17-,18-,22-,23?,25-,26-/m0/s1
InChIKeyMQUMPAUFGWDMOG-QOHOCSIDSA-N
XLogP3.50
TPSA169.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 53.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 2755944
(2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid
CID 56661286
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3608512
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 19945641
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19945976
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19942241
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18236496

Frequently Asked Questions

What is the IUPAC name of (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid (CID 18654289) is (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)O)[C@@H](C)CC.
What is the InChIKey of (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is MQUMPAUFGWDMOG-QOHOCSIDSA-N. The full InChI is InChI=1S/C30H46N4O7/c1-8-17(3)25(33-28(39)26(18(4)9-2)34-29(40)41-30(5,6)7)27(38)32-22(23(35)15-24(36)37)14-19-16-31-21-13-11-10-12-20(19)21/h10-13,16-18,22-23,25-26,31,35H,8-9,14-15H2,1-7H3,(H,32,38)(H,33,39)(H,34,40)(H,36,37)/t17-,18-,22-,23?,25-,26-/m0/s1.
What are the key properties of (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid?
(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 574.72 g/mol, XLogP of 3.50, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 18654289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).