tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H53N5O4 — CID 68531297

About tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 68531297) has the molecular formula C32H53N5O4 and a molecular weight of 571.81 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 68531297
• Molecular Formula: C32H53N5O4
• Molecular Weight: 571.81 g/mol
• Exact Mass: 571.41
• IUPAC Name: tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C32H53N5O4/c1-6-21(2)27(37-31(40)41-32(3,4)5)30(39)36-28(29(38)35-20-22-17-18-25(33)34-19-22)26(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h17-19,21,23-24,26-28H,6-16,20H2,1-5H3,(H2,33,34)(H,35,38)(H,36,39)(H,37,40)/t21-,27?,28+/m0/s1
• InChIKey: PVDPYPSSIHMEJI-DFLJJZRFSA-N
• XLogP: 5.48
• TPSA: 135.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.81
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 68531297) is tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1.

What is the InChIKey of tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PVDPYPSSIHMEJI-DFLJJZRFSA-N. The full InChI is InChI=1S/C32H53N5O4/c1-6-21(2)27(37-31(40)41-32(3,4)5)30(39)36-28(29(38)35-20-22-17-18-25(33)34-19-22)26(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h17-19,21,23-24,26-28H,6-16,20H2,1-5H3,(H2,33,34)(H,35,38)(H,36,39)(H,37,40)/t21-,27?,28+/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 571.81 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 68531297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).