(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C33H47N7O9 — CID 10462262

IUPAC(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C33H47N7O9/c1-18(2)13-24(31(47)39-26(17-41)29(35)45)38-32(48)25(15-20-7-5-4-6-8-20)37-27(44)16-36-33(49)28(19(3)42)40-30(46)23(34)14-21-9-11-22(43)12-10-21/h4-12,18-19,23-26,28,41-43H,13-17,34H2,1-3H3,(H2,35,45)(H,36,49)(H,37,44)(H,38,48)(H,39,47)(H,40,46)/t19-,23+,24+,25+,26+,28-/m1/s1
InChIKeyYLMMKCKBNBSMTL-PWRRRBSQSA-N
MW685.78 g/mol
LogP-2.54
Rot. Bonds19

About (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 10462262) has the molecular formula C33H47N7O9 and a molecular weight of 685.78 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID10462262
Molecular FormulaC33H47N7O9
Molecular Weight685.78 g/mol
Exact Mass685.34
IUPAC Name(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C33H47N7O9/c1-18(2)13-24(31(47)39-26(17-41)29(35)45)38-32(48)25(15-20-7-5-4-6-8-20)37-27(44)16-36-33(49)28(19(3)42)40-30(46)23(34)14-21-9-11-22(43)12-10-21/h4-12,18-19,23-26,28,41-43H,13-17,34H2,1-3H3,(H2,35,45)(H,36,49)(H,37,44)(H,38,48)(H,39,47)(H,40,46)/t19-,23+,24+,25+,26+,28-/m1/s1
InChIKeyYLMMKCKBNBSMTL-PWRRRBSQSA-N
XLogP-2.54
TPSA275.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 5-2.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 10462262) is (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is YLMMKCKBNBSMTL-PWRRRBSQSA-N. The full InChI is InChI=1S/C33H47N7O9/c1-18(2)13-24(31(47)39-26(17-41)29(35)45)38-32(48)25(15-20-7-5-4-6-8-20)37-27(44)16-36-33(49)28(19(3)42)40-30(46)23(34)14-21-9-11-22(43)12-10-21/h4-12,18-19,23-26,28,41-43H,13-17,34H2,1-3H3,(H2,35,45)(H,36,49)(H,37,44)(H,38,48)(H,39,47)(H,40,46)/t19-,23+,24+,25+,26+,28-/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 685.78 g/mol, XLogP of -2.54, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10462262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).