ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate

C26H42N2O7 — CID 11071063

IUPACethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H42N2O7/c1-7-34-24(32)16-22(30)19(13-17(2)3)27-23(31)15-21(29)20(14-18-11-9-8-10-12-18)28-25(33)35-26(4,5)6/h8-12,17,19-22,29-30H,7,13-16H2,1-6H3,(H,27,31)(H,28,33)/t19-,20-,21-,22-/m0/s1
InChIKeyBKKVMLYGQDBXAE-CMOCDZPBSA-N
MW494.63 g/mol
LogP2.72
Rot. Bonds13

About ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate

ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate (PubChem CID 11071063) has the molecular formula C26H42N2O7 and a molecular weight of 494.63 g/mol. Its IUPAC name is ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
PubChem CID11071063
Molecular FormulaC26H42N2O7
Molecular Weight494.63 g/mol
Exact Mass494.30
IUPAC Nameethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H42N2O7/c1-7-34-24(32)16-22(30)19(13-17(2)3)27-23(31)15-21(29)20(14-18-11-9-8-10-12-18)28-25(33)35-26(4,5)6/h8-12,17,19-22,29-30H,7,13-16H2,1-6H3,(H,27,31)(H,28,33)/t19-,20-,21-,22-/m0/s1
InChIKeyBKKVMLYGQDBXAE-CMOCDZPBSA-N
XLogP2.72
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate with MolForge

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Related Compounds

ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate
CID 101169016
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 10887371
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
methyl (2R)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10672059
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid
CID 70050041
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546488
ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546793
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate?
The IUPAC name of ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate (CID 11071063) is ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate.
What is the SMILES notation for ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate?
The canonical SMILES for ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate is CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate?
The InChIKey is BKKVMLYGQDBXAE-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H42N2O7/c1-7-34-24(32)16-22(30)19(13-17(2)3)27-23(31)15-21(29)20(14-18-11-9-8-10-12-18)28-25(33)35-26(4,5)6/h8-12,17,19-22,29-30H,7,13-16H2,1-6H3,(H,27,31)(H,28,33)/t19-,20-,21-,22-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate?
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate has a molecular weight of 494.63 g/mol, XLogP of 2.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 11071063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).