tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate

C34H47N5O7 — CID 70313350

About tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 70313350) has the molecular formula C34H47N5O7 and a molecular weight of 637.78 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 70313350
• Molecular Formula: C34H47N5O7
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.35
• IUPAC Name: tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C(=O)NC2(C#N)CCCC2)C[C@@H](C(=O)N(c2ccc3c(c2)N(CCCO)C(=O)C(C)(C)O3)C2CC2)C1
• InChI: InChI=1S/C34H47N5O7/c1-32(2,3)46-31(44)37-19-22(28(41)36-34(21-35)13-6-7-14-34)17-23(20-37)29(42)39(24-9-10-24)25-11-12-27-26(18-25)38(15-8-16-40)30(43)33(4,5)45-27/h11-12,18,22-24,40H,6-10,13-17,19-20H2,1-5H3,(H,36,41)/t22-,23+/m0/s1
• InChIKey: MRYOLLRMBANOIH-XZOQPEGZSA-N
• XLogP: 3.89
• TPSA: 152.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate (CID 70313350) is tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(=O)NC2(C#N)CCCC2)C[C@@H](C(=O)N(c2ccc3c(c2)N(CCCO)C(=O)C(C)(C)O3)C2CC2)C1.

What is the InChIKey of tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is MRYOLLRMBANOIH-XZOQPEGZSA-N. The full InChI is InChI=1S/C34H47N5O7/c1-32(2,3)46-31(44)37-19-22(28(41)36-34(21-35)13-6-7-14-34)17-23(20-37)29(42)39(24-9-10-24)25-11-12-27-26(18-25)38(15-8-16-40)30(43)33(4,5)45-27/h11-12,18,22-24,40H,6-10,13-17,19-20H2,1-5H3,(H,36,41)/t22-,23+/m0/s1.

What are the key properties of tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 637.78 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 70313350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).