trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate

C31H32N2O5 — CID 5461308

IUPACtrans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N2O5/c1-37-30(35)26-18-24(26)27(21-13-7-3-8-14-21)32-29(34)25-17-23(25)28(22-15-9-4-10-16-22)33-31(36)38-19-20-11-5-2-6-12-20/h2-16,23-28H,17-19H2,1H3,(H,32,34)(H,33,36)/t23-,24-,25-,26-,27+,28+/m0/s1
InChIKeyPOMSOEVZZBCUHS-FZFXNXQRSA-N
MW512.61 g/mol
LogP4.96
Rot. Bonds10

About trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate (PubChem CID 5461308) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate
PubChem CID5461308
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Nametrans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N2O5/c1-37-30(35)26-18-24(26)27(21-13-7-3-8-14-21)32-29(34)25-17-23(25)28(22-15-9-4-10-16-22)33-31(36)38-19-20-11-5-2-6-12-20/h2-16,23-28H,17-19H2,1H3,(H,32,34)(H,33,36)/t23-,24-,25-,26-,27+,28+/m0/s1
InChIKeyPOMSOEVZZBCUHS-FZFXNXQRSA-N
XLogP4.96
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate 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 N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
methyl (2R)-2-[(1R,2S)-2-methyl-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropyl]propanoate
CID 3247271
methyl (2R)-2-[(1S,2R)-2-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropyl]propanoate
CID 3247272
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247281
N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[(phenylmethyl)amino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester
CID 3247282
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247284
benzyl N-[(R)-[(1R,2S)-1-methyl-2-[(2R)-1-(methylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247286
benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247290
benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247291
benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247293
methyl (2S)-2-[[(1S,2S)-1-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate
CID 5461332

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate (CID 5461308) is trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate?
The InChIKey is POMSOEVZZBCUHS-FZFXNXQRSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-37-30(35)26-18-24(26)27(21-13-7-3-8-14-21)32-29(34)25-17-23(25)28(22-15-9-4-10-16-22)33-31(36)38-19-20-11-5-2-6-12-20/h2-16,23-28H,17-19H2,1H3,(H,32,34)(H,33,36)/t23-,24-,25-,26-,27+,28+/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[(S)-phenyl-[[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 5461308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).