[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C41H58N6O6 — CID 22845434

About [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 22845434) has the molecular formula C41H58N6O6 and a molecular weight of 730.95 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 22845434
• Molecular Formula: C41H58N6O6
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.44
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• SMILES: CC(C)C(CCNC(=O)CCc1ccccc1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)O
• InChI: InChI=1S/C41H58N6O6/c1-28(2)32(20-21-43-38(49)19-18-29-12-6-3-7-13-29)24-37(48)34(22-30-14-8-4-9-15-30)45-40(51)36(25-33-26-42-27-44-33)46-39(50)35(47-41(52)53)23-31-16-10-5-11-17-31/h3,5-7,10-13,16-17,26-28,30,32,34-37,47-48H,4,8-9,14-15,18-25H2,1-2H3,(H,42,44)(H,43,49)(H,45,51)(H,46,50)(H,52,53)/t32?,34-,35-,36-,37-/m0/s1
• InChIKey: AGTGBCMZLJUHIU-OINPDUSQSA-N
• XLogP: 4.93
• TPSA: 185.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 22845434) is [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is CC(C)C(CCNC(=O)CCc1ccccc1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)O.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is AGTGBCMZLJUHIU-OINPDUSQSA-N. The full InChI is InChI=1S/C41H58N6O6/c1-28(2)32(20-21-43-38(49)19-18-29-12-6-3-7-13-29)24-37(48)34(22-30-14-8-4-9-15-30)45-40(51)36(25-33-26-42-27-44-33)46-39(50)35(47-41(52)53)23-31-16-10-5-11-17-31/h3,5-7,10-13,16-17,26-28,30,32,34-37,47-48H,4,8-9,14-15,18-25H2,1-2H3,(H,42,44)(H,43,49)(H,45,51)(H,46,50)(H,52,53)/t32?,34-,35-,36-,37-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 730.95 g/mol, XLogP of 4.93, 21 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 22845434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).