[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C45H58N6O6 — CID 67408936

About [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67408936) has the molecular formula C45H58N6O6 and a molecular weight of 779.00 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67408936
• Molecular Formula: C45H58N6O6
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.44
• IUPAC Name: [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)N1CCN(Cc2ccnc3ccccc23)C1=O
• InChI: InChI=1S/C45H58N6O6/c1-7-30(2)39(51-25-24-50(43(51)55)29-33-22-23-46-36-21-15-14-20-35(33)36)41(53)47-34(26-31-16-10-8-11-17-31)28-38(52)37(27-32-18-12-9-13-19-32)48-42(54)40(45(3,4)5)49(6)44(56)57/h8-23,30,34,37-40,52H,7,24-29H2,1-6H3,(H,47,53)(H,48,54)(H,56,57)/t30?,34-,37-,38-,39-,40+/m0/s1
• InChIKey: DZSDQEBHRFRNOF-LEBBACOESA-N
• XLogP: 6.12
• TPSA: 155.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67408936) is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)N1CCN(Cc2ccnc3ccccc23)C1=O.

What is the InChIKey of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is DZSDQEBHRFRNOF-LEBBACOESA-N. The full InChI is InChI=1S/C45H58N6O6/c1-7-30(2)39(51-25-24-50(43(51)55)29-33-22-23-46-36-21-15-14-20-35(33)36)41(53)47-34(26-31-16-10-8-11-17-31)28-38(52)37(27-32-18-12-9-13-19-32)48-42(54)40(45(3,4)5)49(6)44(56)57/h8-23,30,34,37-40,52H,7,24-29H2,1-6H3,(H,47,53)(H,48,54)(H,56,57)/t30?,34-,37-,38-,39-,40+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 779.00 g/mol, XLogP of 6.12, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67408936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).