benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C32H37N5O4 — CID 173420964

About benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 173420964) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 173420964
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H37N5O4/c1-22(2)15-16-34-30(38)29(18-26-19-33-21-35-26)36-31(39)28(37-32(40)41-20-23-9-4-3-5-10-23)17-25-13-8-12-24-11-6-7-14-27(24)25/h3-14,19,21-22,28-29H,15-18,20H2,1-2H3,(H,33,35)(H,34,38)(H,36,39)(H,37,40)/t28-,29+/m1/s1
• InChIKey: OYTXGXLFLGTDRL-WDYNHAJCSA-N
• XLogP: 4.29
• TPSA: 125.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 173420964) is benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CC(C)CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is OYTXGXLFLGTDRL-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-22(2)15-16-34-30(38)29(18-26-19-33-21-35-26)36-31(39)28(37-32(40)41-20-23-9-4-3-5-10-23)17-25-13-8-12-24-11-6-7-14-27(24)25/h3-14,19,21-22,28-29H,15-18,20H2,1-2H3,(H,33,35)(H,34,38)(H,36,39)(H,37,40)/t28-,29+/m1/s1.

What are the key properties of benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 555.68 g/mol, XLogP of 4.29, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 173420964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).