(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C32H38N6O7 — CID 10461503

IUPAC(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/t19-,25+,26+,27+/m1/s1
InChIKeyPUELGZQCDVYIIV-QVKLTZRHSA-N
MW618.69 g/mol
LogP-0.47
Rot. Bonds15

About (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 10461503) has the molecular formula C32H38N6O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID10461503
Molecular FormulaC32H38N6O7
Molecular Weight618.69 g/mol
Exact Mass618.28
IUPAC Name(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/t19-,25+,26+,27+/m1/s1
InChIKeyPUELGZQCDVYIIV-QVKLTZRHSA-N
XLogP-0.47
TPSA225.97 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 5-0.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 10461503) is (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is PUELGZQCDVYIIV-QVKLTZRHSA-N. The full InChI is InChI=1S/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/t19-,25+,26+,27+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 618.69 g/mol, XLogP of -0.47, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 10461503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).