(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid

C29H40N2O6 — CID 5481061

IUPAC(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H40N2O6/c1-19(2)25(27(34)35)31-26(33)22(16-20-12-8-6-9-13-20)18-24(32)23(17-21-14-10-7-11-15-21)30-28(36)37-29(3,4)5/h6-15,19,22-25,32H,16-18H2,1-5H3,(H,30,36)(H,31,33)(H,34,35)/t22-,23+,24+,25+/m1/s1
InChIKeyJWWUDNFHBYGDPE-ROHNOIKCSA-N
MW512.65 g/mol
LogP3.96
Rot. Bonds12

About (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid (PubChem CID 5481061) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
PubChem CID5481061
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Name(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H40N2O6/c1-19(2)25(27(34)35)31-26(33)22(16-20-12-8-6-9-13-20)18-24(32)23(17-21-14-10-7-11-15-21)30-28(36)37-29(3,4)5/h6-15,19,22-25,32H,16-18H2,1-5H3,(H,30,36)(H,31,33)(H,34,35)/t22-,23+,24+,25+/m1/s1
InChIKeyJWWUDNFHBYGDPE-ROHNOIKCSA-N
XLogP3.96
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid (CID 5481061) is (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid?
The InChIKey is JWWUDNFHBYGDPE-ROHNOIKCSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-19(2)25(27(34)35)31-26(33)22(16-20-12-8-6-9-13-20)18-24(32)23(17-21-14-10-7-11-15-21)30-28(36)37-29(3,4)5/h6-15,19,22-25,32H,16-18H2,1-5H3,(H,30,36)(H,31,33)(H,34,35)/t22-,23+,24+,25+/m1/s1.
What are the key properties of (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 512.65 g/mol, XLogP of 3.96, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 5481061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).