(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H34N6O8 — CID 15755326

IUPAC(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H34N6O8/c30-24(36)12-10-21(26(38)34-23(28(40)41)14-18-15-32-20-9-5-4-8-19(18)20)33-27(39)22(11-13-25(31)37)35-29(42)43-16-17-6-2-1-3-7-17/h1-9,15,21-23,32H,10-14,16H2,(H2,30,36)(H2,31,37)(H,33,39)(H,34,38)(H,35,42)(H,40,41)/t21-,22-,23+/m0/s1
InChIKeyJCOGRWPRTDPJTH-RJGXRXQPSA-N
MW594.63 g/mol
LogP0.59
Rot. Bonds16

About (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 15755326) has the molecular formula C29H34N6O8 and a molecular weight of 594.63 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID15755326
Molecular FormulaC29H34N6O8
Molecular Weight594.63 g/mol
Exact Mass594.24
IUPAC Name(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H34N6O8/c30-24(36)12-10-21(26(38)34-23(28(40)41)14-18-15-32-20-9-5-4-8-19(18)20)33-27(39)22(11-13-25(31)37)35-29(42)43-16-17-6-2-1-3-7-17/h1-9,15,21-23,32H,10-14,16H2,(H2,30,36)(H2,31,37)(H,33,39)(H,34,38)(H,35,42)(H,40,41)/t21-,22-,23+/m0/s1
InChIKeyJCOGRWPRTDPJTH-RJGXRXQPSA-N
XLogP0.59
TPSA235.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 50.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 3832057
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 15755327
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18479518
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976
dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate
CID 25186248
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 21074407
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18744036
2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18219879
benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 24780193
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 15755326) is (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JCOGRWPRTDPJTH-RJGXRXQPSA-N. The full InChI is InChI=1S/C29H34N6O8/c30-24(36)12-10-21(26(38)34-23(28(40)41)14-18-15-32-20-9-5-4-8-19(18)20)33-27(39)22(11-13-25(31)37)35-29(42)43-16-17-6-2-1-3-7-17/h1-9,15,21-23,32H,10-14,16H2,(H2,30,36)(H2,31,37)(H,33,39)(H,34,38)(H,35,42)(H,40,41)/t21-,22-,23+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 594.63 g/mol, XLogP of 0.59, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 15755326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).