(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C41H54N6O7 — CID 70428139

About (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 70428139) has the molecular formula C41H54N6O7 and a molecular weight of 742.92 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 70428139
• Molecular Formula: C41H54N6O7
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.41
• IUPAC Name: (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccc(OC)cc1
• InChI: InChI=1S/C41H54N6O7/c1-6-27(4)22-43-38(49)21-37(48)34(18-26(2)3)45-40(51)36(20-31-23-42-25-44-31)46-39(50)35(19-30-12-9-11-29-10-7-8-13-33(29)30)47-41(52)54-24-28-14-16-32(53-5)17-15-28/h7-17,23,25-27,34-37,48H,6,18-22,24H2,1-5H3,(H,42,44)(H,43,49)(H,45,51)(H,46,50)(H,47,52)/t27?,34?,35-,36-,37?/m0/s1
• InChIKey: OIUIORPPOJIISP-LCGHYKOMSA-N
• XLogP: 4.58
• TPSA: 183.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 70428139) is (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccc(OC)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is OIUIORPPOJIISP-LCGHYKOMSA-N. The full InChI is InChI=1S/C41H54N6O7/c1-6-27(4)22-43-38(49)21-37(48)34(18-26(2)3)45-40(51)36(20-31-23-42-25-44-31)46-39(50)35(19-30-12-9-11-29-10-7-8-13-33(29)30)47-41(52)54-24-28-14-16-32(53-5)17-15-28/h7-17,23,25-27,34-37,48H,6,18-22,24H2,1-5H3,(H,42,44)(H,43,49)(H,45,51)(H,46,50)(H,47,52)/t27?,34?,35-,36-,37?/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 742.92 g/mol, XLogP of 4.58, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70428139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).