[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid

C44H53N7O10 — CID 118481553

About [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid

[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid (PubChem CID 118481553) has the molecular formula C44H53N7O10 and a molecular weight of 839.95 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid
• PubChem CID: 118481553
• Molecular Formula: C44H53N7O10
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.39
• IUPAC Name: [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid
• SMILES: NC(=O)[C@@]1(c2ccc(CN(Cc3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)[C@H]4CCOC4)cc3)c3ccccc3)cc2)CCCN1C(=O)[C@@H](NC(=O)O)[C@H]1CCOC1
• InChI: InChI=1S/C44H53N7O10/c45-39(54)43(18-4-20-50(43)37(52)35(47-41(56)57)30-16-22-60-26-30)32-12-8-28(9-13-32)24-49(34-6-2-1-3-7-34)25-29-10-14-33(15-11-29)44(40(46)55)19-5-21-51(44)38(53)36(48-42(58)59)31-17-23-61-27-31/h1-3,6-15,30-31,35-36,47-48H,4-5,16-27H2,(H2,45,54)(H2,46,55)(H,56,57)(H,58,59)/t30-,31-,35-,36-,43-,44-/m0/s1
• InChIKey: XDRQFWLPAPZQLI-JAKABLHTSA-N
• XLogP: 2.84
• TPSA: 247.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid?

The IUPAC name of [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid (CID 118481553) is [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid is NC(=O)[C@@]1(c2ccc(CN(Cc3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)[C@H]4CCOC4)cc3)c3ccccc3)cc2)CCCN1C(=O)[C@@H](NC(=O)O)[C@H]1CCOC1.

What is the InChIKey of [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid?

The InChIKey is XDRQFWLPAPZQLI-JAKABLHTSA-N. The full InChI is InChI=1S/C44H53N7O10/c45-39(54)43(18-4-20-50(43)37(52)35(47-41(56)57)30-16-22-60-26-30)32-12-8-28(9-13-32)24-49(34-6-2-1-3-7-34)25-29-10-14-33(15-11-29)44(40(46)55)19-5-21-51(44)38(53)36(48-42(58)59)31-17-23-61-27-31/h1-3,6-15,30-31,35-36,47-48H,4-5,16-27H2,(H2,45,54)(H2,46,55)(H,56,57)(H,58,59)/t30-,31-,35-,36-,43-,44-/m0/s1.

What are the key properties of [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid?

[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid has a molecular weight of 839.95 g/mol, XLogP of 2.84, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidin-2-yl]phenyl]methyl]anilino]methyl]phenyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 118481553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).