(2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C35H39N5O7 — CID 67313325

About (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 67313325) has the molecular formula C35H39N5O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 67313325
• Molecular Formula: C35H39N5O7
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.28
• IUPAC Name: (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C4CCCO4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C1CCCO1
• InChI: InChI=1S/C35H39N5O7/c41-31(26-5-1-17-39(26)34(43)28-7-3-19-45-28)37-24-13-9-22(10-14-24)30-21-36-33(47-30)23-11-15-25(16-12-23)38-32(42)27-6-2-18-40(27)35(44)29-8-4-20-46-29/h9-16,21,26-29H,1-8,17-20H2,(H,37,41)(H,38,42)/t26-,27-,28?,29?/m0/s1
• InChIKey: DKSAXJJGZLGKBK-QEYWNGHMSA-N
• XLogP: 4.23
• TPSA: 143.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 67313325) is (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C4CCCO4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C1CCCO1.

What is the InChIKey of (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is DKSAXJJGZLGKBK-QEYWNGHMSA-N. The full InChI is InChI=1S/C35H39N5O7/c41-31(26-5-1-17-39(26)34(43)28-7-3-19-45-28)37-24-13-9-22(10-14-24)30-21-36-33(47-30)23-11-15-25(16-12-23)38-32(42)27-6-2-18-40(27)35(44)29-8-4-20-46-29/h9-16,21,26-29H,1-8,17-20H2,(H,37,41)(H,38,42)/t26-,27-,28?,29?/m0/s1.

What are the key properties of (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 641.73 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67313325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).