tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

C31H47N5O9 — CID 139666822

IUPACtert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CC2(C(=O)N[C@H](C(N)=O)[C@@H](C)O)CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O)cc1
InChIInChI=1S/C31H47N5O9/c1-18(37)23(25(32)39)33-28(42)31(17-20-10-12-21(44-6)13-11-20)14-8-16-36(31)26(40)22-9-7-15-35(22)27(41)24(19(2)38)34-29(43)45-30(3,4)5/h10-13,18-19,22-24,37-38H,7-9,14-17H2,1-6H3,(H2,32,39)(H,33,42)(H,34,43)/t18-,19-,22+,23+,24+,31?/m1/s1
InChIKeyYPWSYZQRTNTYOI-LTEYFRRFSA-N
MW633.74 g/mol
LogP0.21
Rot. Bonds11

About tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 139666822) has the molecular formula C31H47N5O9 and a molecular weight of 633.74 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID139666822
Molecular FormulaC31H47N5O9
Molecular Weight633.74 g/mol
Exact Mass633.34
IUPAC Nametert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CC2(C(=O)N[C@H](C(N)=O)[C@@H](C)O)CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O)cc1
InChIInChI=1S/C31H47N5O9/c1-18(37)23(25(32)39)33-28(42)31(17-20-10-12-21(44-6)13-11-20)14-8-16-36(31)26(40)22-9-7-15-35(22)27(41)24(19(2)38)34-29(43)45-30(3,4)5/h10-13,18-19,22-24,37-38H,7-9,14-17H2,1-6H3,(H2,32,39)(H,33,42)(H,34,43)/t18-,19-,22+,23+,24+,31?/m1/s1
InChIKeyYPWSYZQRTNTYOI-LTEYFRRFSA-N
XLogP0.21
TPSA200.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.74
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate 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 tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 139666822) is tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is COc1ccc(CC2(C(=O)N[C@H](C(N)=O)[C@@H](C)O)CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is YPWSYZQRTNTYOI-LTEYFRRFSA-N. The full InChI is InChI=1S/C31H47N5O9/c1-18(37)23(25(32)39)33-28(42)31(17-20-10-12-21(44-6)13-11-20)14-8-16-36(31)26(40)22-9-7-15-35(22)27(41)24(19(2)38)34-29(43)45-30(3,4)5/h10-13,18-19,22-24,37-38H,7-9,14-17H2,1-6H3,(H2,32,39)(H,33,42)(H,34,43)/t18-,19-,22+,23+,24+,31?/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 633.74 g/mol, XLogP of 0.21, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139666822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).