benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H39N3O6 — CID 173251029

IUPACbenzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(CO)C(C=O)NC(=O)CCCC[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H39N3O6/c1-21(18-33)26(19-34)32-27(35)16-10-9-15-25(17-23-11-5-3-6-12-23)31-28(36)22(2)30-29(37)38-20-24-13-7-4-8-14-24/h3-8,11-14,19,21-22,25-26,33H,9-10,15-18,20H2,1-2H3,(H,30,37)(H,31,36)(H,32,35)/t21?,22-,25-,26?/m0/s1
InChIKeyFBPNLQSEFGSNTF-WWLAAKCUSA-N
MW525.65 g/mol
LogP2.90
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 173251029) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID173251029
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(CO)C(C=O)NC(=O)CCCC[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H39N3O6/c1-21(18-33)26(19-34)32-27(35)16-10-9-15-25(17-23-11-5-3-6-12-23)31-28(36)22(2)30-29(37)38-20-24-13-7-4-8-14-24/h3-8,11-14,19,21-22,25-26,33H,9-10,15-18,20H2,1-2H3,(H,30,37)(H,31,36)(H,32,35)/t21?,22-,25-,26?/m0/s1
InChIKeyFBPNLQSEFGSNTF-WWLAAKCUSA-N
XLogP2.90
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 70354741
methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
CID 170020317
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
CID 102405238
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12968114
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate
CID 70055770
benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
CID 57085302
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 173251029) is benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(CO)C(C=O)NC(=O)CCCC[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FBPNLQSEFGSNTF-WWLAAKCUSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-21(18-33)26(19-34)32-27(35)16-10-9-15-25(17-23-11-5-3-6-12-23)31-28(36)22(2)30-29(37)38-20-24-13-7-4-8-14-24/h3-8,11-14,19,21-22,25-26,33H,9-10,15-18,20H2,1-2H3,(H,30,37)(H,31,36)(H,32,35)/t21?,22-,25-,26?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 525.65 g/mol, XLogP of 2.90, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 173251029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).