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

C30H42N2O6 — CID 5481060

IUPACmethyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H42N2O6/c1-20(2)26(28(35)37-6)32-27(34)23(17-21-13-9-7-10-14-21)19-25(33)24(18-22-15-11-8-12-16-22)31-29(36)38-30(3,4)5/h7-16,20,23-26,33H,17-19H2,1-6H3,(H,31,36)(H,32,34)/t23-,24+,25+,26+/m1/s1
InChIKeyGSWIERHZSQKANA-RSYZFUPGSA-N
MW526.67 g/mol
LogP4.05
Rot. Bonds12

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

methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate (PubChem CID 5481060) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate
PubChem CID5481060
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Namemethyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H42N2O6/c1-20(2)26(28(35)37-6)32-27(34)23(17-21-13-9-7-10-14-21)19-25(33)24(18-22-15-11-8-12-16-22)31-29(36)38-30(3,4)5/h7-16,20,23-26,33H,17-19H2,1-6H3,(H,31,36)(H,32,34)/t23-,24+,25+,26+/m1/s1
InChIKeyGSWIERHZSQKANA-RSYZFUPGSA-N
XLogP4.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate (CID 5481060) is methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate?
The InChIKey is GSWIERHZSQKANA-RSYZFUPGSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-20(2)26(28(35)37-6)32-27(34)23(17-21-13-9-7-10-14-21)19-25(33)24(18-22-15-11-8-12-16-22)31-29(36)38-30(3,4)5/h7-16,20,23-26,33H,17-19H2,1-6H3,(H,31,36)(H,32,34)/t23-,24+,25+,26+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate has a molecular weight of 526.67 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 5481060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).