benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C34H35N3O5 — CID 155548878

IUPACbenzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C34H35N3O5/c1-23(2)20-29(36-34(41)42-22-25-14-7-4-8-15-25)32(39)37-30(28-19-11-17-26-16-9-10-18-27(26)28)31(38)33(40)35-21-24-12-5-3-6-13-24/h3-19,23,29-30H,20-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t29-,30-/m0/s1
InChIKeyJGQVPAZGBDAPMS-KYJUHHDHSA-N
MW565.67 g/mol
LogP5.22
Rot. Bonds12

About benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 155548878) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID155548878
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C34H35N3O5/c1-23(2)20-29(36-34(41)42-22-25-14-7-4-8-15-25)32(39)37-30(28-19-11-17-26-16-9-10-18-27(26)28)31(38)33(40)35-21-24-12-5-3-6-13-24/h3-19,23,29-30H,20-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t29-,30-/m0/s1
InChIKeyJGQVPAZGBDAPMS-KYJUHHDHSA-N
XLogP5.22
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 155548878) is benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JGQVPAZGBDAPMS-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-23(2)20-29(36-34(41)42-22-25-14-7-4-8-15-25)32(39)37-30(28-19-11-17-26-16-9-10-18-27(26)28)31(38)33(40)35-21-24-12-5-3-6-13-24/h3-19,23,29-30H,20-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 565.67 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1S)-3-(benzylamino)-1-naphthalen-1-yl-2,3-dioxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155548878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).