tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C35H55N5O4 — CID 67191616

About tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 67191616) has the molecular formula C35H55N5O4 and a molecular weight of 609.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 67191616
• Molecular Formula: C35H55N5O4
• Molecular Weight: 609.86 g/mol
• Exact Mass: 609.43
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: CCC(C)[C@@H](C(=O)N[C@@H](C(=O)NCc1cnc2[nH]ccc2c1)C(C1CCCCC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H55N5O4/c1-7-23(2)30(40(6)34(43)44-35(3,4)5)33(42)39-29(28(25-14-10-8-11-15-25)26-16-12-9-13-17-26)32(41)38-22-24-20-27-18-19-36-31(27)37-21-24/h18-21,23,25-26,28-30H,7-17,22H2,1-6H3,(H,36,37)(H,38,41)(H,39,42)/t23?,29-,30+/m1/s1
• InChIKey: PLXAQCPDVNNTAP-QLALBXJDSA-N
• XLogP: 6.72
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.86
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 67191616) is tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CCC(C)[C@@H](C(=O)N[C@@H](C(=O)NCc1cnc2[nH]ccc2c1)C(C1CCCCC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is PLXAQCPDVNNTAP-QLALBXJDSA-N. The full InChI is InChI=1S/C35H55N5O4/c1-7-23(2)30(40(6)34(43)44-35(3,4)5)33(42)39-29(28(25-14-10-8-11-15-25)26-16-12-9-13-17-26)32(41)38-22-24-20-27-18-19-36-31(27)37-21-24/h18-21,23,25-26,28-30H,7-17,22H2,1-6H3,(H,36,37)(H,38,41)(H,39,42)/t23?,29-,30+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 609.86 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67191616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).