(3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C35H40N2O8 — CID 54286982

IUPAC(3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O)c1ccco1
InChIInChI=1S/C35H40N2O8/c1-34(2)25-16-17-35(3,20-25)32(34)45-28(38)21-37(27-15-10-18-43-27)30(39)29(26(31(40)41)19-23-11-6-4-7-12-23)36-33(42)44-22-24-13-8-5-9-14-24/h4-15,18,25-26,29,32H,16-17,19-22H2,1-3H3,(H,36,42)(H,40,41)/t25?,26?,29-,32?,35?/m0/s1
InChIKeyRUUYWXJHIWZJPO-VIBDZORMSA-N
MW616.71 g/mol
LogP5.61
Rot. Bonds12

About (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 54286982) has the molecular formula C35H40N2O8 and a molecular weight of 616.71 g/mol. Its IUPAC name is (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID54286982
Molecular FormulaC35H40N2O8
Molecular Weight616.71 g/mol
Exact Mass616.28
IUPAC Name(3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O)c1ccco1
InChIInChI=1S/C35H40N2O8/c1-34(2)25-16-17-35(3,20-25)32(34)45-28(38)21-37(27-15-10-18-43-27)30(39)29(26(31(40)41)19-23-11-6-4-7-12-23)36-33(42)44-22-24-13-8-5-9-14-24/h4-15,18,25-26,29,32H,16-17,19-22H2,1-3H3,(H,36,42)(H,40,41)/t25?,26?,29-,32?,35?/m0/s1
InChIKeyRUUYWXJHIWZJPO-VIBDZORMSA-N
XLogP5.61
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 54286982) is (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CC12CCC(C1)C(C)(C)C2OC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O)c1ccco1.
What is the InChIKey of (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is RUUYWXJHIWZJPO-VIBDZORMSA-N. The full InChI is InChI=1S/C35H40N2O8/c1-34(2)25-16-17-35(3,20-25)32(34)45-28(38)21-37(27-15-10-18-43-27)30(39)29(26(31(40)41)19-23-11-6-4-7-12-23)36-33(42)44-22-24-13-8-5-9-14-24/h4-15,18,25-26,29,32H,16-17,19-22H2,1-3H3,(H,36,42)(H,40,41)/t25?,26?,29-,32?,35?/m0/s1.
What are the key properties of (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 616.71 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 54286982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).