benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate

C35H45N5O6 — CID 57213756

About benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 57213756) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 57213756
• Molecular Formula: C35H45N5O6
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.34
• IUPAC Name: benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO
• InChI: InChI=1S/C35H45N5O6/c1-23(2)18-29(32(42)16-17-41)37-33(43)30(38-35(45)46-21-25-10-5-4-6-11-25)19-27-20-39(34(44)24(3)36)22-40(27)31-15-9-13-26-12-7-8-14-28(26)31/h4-15,20,23-24,29-30,32,41-42H,16-19,21-22,36H2,1-3H3,(H,37,43)(H,38,45)/t24-,29-,30-,32-/m0/s1
• InChIKey: VPULULSDZSPYEK-OPCGVKDQSA-N
• XLogP: 3.59
• TPSA: 157.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate (CID 57213756) is benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO.

What is the InChIKey of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is VPULULSDZSPYEK-OPCGVKDQSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-23(2)18-29(32(42)16-17-41)37-33(43)30(38-35(45)46-21-25-10-5-4-6-11-25)19-27-20-39(34(44)24(3)36)22-40(27)31-15-9-13-26-12-7-8-14-28(26)31/h4-15,20,23-24,29-30,32,41-42H,16-19,21-22,36H2,1-3H3,(H,37,43)(H,38,45)/t24-,29-,30-,32-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 631.77 g/mol, XLogP of 3.59, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57213756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).