tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C27H37Cl2N5O4 — CID 67029694

About tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 67029694) has the molecular formula C27H37Cl2N5O4 and a molecular weight of 566.53 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 67029694
• Molecular Formula: C27H37Cl2N5O4
• Molecular Weight: 566.53 g/mol
• Exact Mass: 565.22
• IUPAC Name: tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: CC[C@@H](C)[C@@H](C(=O)N(CCc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H37Cl2N5O4/c1-7-17(2)23(33(6)26(37)38-27(3,4)5)24(35)34(13-12-18-8-10-20(28)21(29)14-18)25(36)32-16-19-9-11-22(30)31-15-19/h8-11,14-15,17,23H,7,12-13,16H2,1-6H3,(H2,30,31)(H,32,36)/t17-,23+/m1/s1
• InChIKey: PLHSXMDANXSRSS-HXOBKFHXSA-N
• XLogP: 5.53
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 67029694) is tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC[C@@H](C)[C@@H](C(=O)N(CCc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(N)nc1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is PLHSXMDANXSRSS-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H37Cl2N5O4/c1-7-17(2)23(33(6)26(37)38-27(3,4)5)24(35)34(13-12-18-8-10-20(28)21(29)14-18)25(36)32-16-19-9-11-22(30)31-15-19/h8-11,14-15,17,23H,7,12-13,16H2,1-6H3,(H2,30,31)(H,32,36)/t17-,23+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 566.53 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-1-[(6-amino-3-pyridinyl)methylcarbamoyl-[2-(3,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67029694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).