benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate

C33H47NO6 — CID 167569974

IUPACbenzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
SMILESCC(C)OC(OC(C)C)C(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C)Cc1ccccc1
InChIInChI=1S/C33H47NO6/c1-22(2)29(20-31(36)38-21-27-16-12-9-13-17-27)32(37)34-25(7)30(35)19-28(18-26-14-10-8-11-15-26)33(39-23(3)4)40-24(5)6/h8-17,22-25,28-29,33H,18-21H2,1-7H3,(H,34,37)/t25-,28?,29-/m0/s1
InChIKeyFTVFBRCPPFRZAG-VNIGXVFMSA-N
MW553.74 g/mol
LogP5.89
Rot. Bonds17

About benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate

benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 167569974) has the molecular formula C33H47NO6 and a molecular weight of 553.74 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
PubChem CID167569974
Molecular FormulaC33H47NO6
Molecular Weight553.74 g/mol
Exact Mass553.34
IUPAC Namebenzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
SMILESCC(C)OC(OC(C)C)C(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C)Cc1ccccc1
InChIInChI=1S/C33H47NO6/c1-22(2)29(20-31(36)38-21-27-16-12-9-13-17-27)32(37)34-25(7)30(35)19-28(18-26-14-10-8-11-15-26)33(39-23(3)4)40-24(5)6/h8-17,22-25,28-29,33H,18-21H2,1-7H3,(H,34,37)/t25-,28?,29-/m0/s1
InChIKeyFTVFBRCPPFRZAG-VNIGXVFMSA-N
XLogP5.89
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate
CID 167587922
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid
CID 57039338
benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
CID 59137199
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942
benzyl 3-hydroxybutanoate
CID 562226
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl N-[(2S)-1-[[(2R)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7023051
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate?
The IUPAC name of benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate (CID 167569974) is benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate is CC(C)OC(OC(C)C)C(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C)Cc1ccccc1.
What is the InChIKey of benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate?
The InChIKey is FTVFBRCPPFRZAG-VNIGXVFMSA-N. The full InChI is InChI=1S/C33H47NO6/c1-22(2)29(20-31(36)38-21-27-16-12-9-13-17-27)32(37)34-25(7)30(35)19-28(18-26-14-10-8-11-15-26)33(39-23(3)4)40-24(5)6/h8-17,22-25,28-29,33H,18-21H2,1-7H3,(H,34,37)/t25-,28?,29-/m0/s1.
What are the key properties of benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate?
benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 553.74 g/mol, XLogP of 5.89, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 167569974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).