benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate

C36H49N3O7 — CID 6609250

About benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate

benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate (PubChem CID 6609250) has the molecular formula C36H49N3O7 and a molecular weight of 635.80 g/mol. Its IUPAC name is benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate
• PubChem CID: 6609250
• Molecular Formula: C36H49N3O7
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.36
• IUPAC Name: benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate
• SMILES: C[C@@H](CO)NC(=O)C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C36H49N3O7/c1-27(24-40)38-33(41)23-30-18-10-2-3-11-19-31(22-28-14-6-4-7-15-28)35(43)45-26-32(39-34(30)42)20-12-13-21-37-36(44)46-25-29-16-8-5-9-17-29/h2,4-10,14-17,27,30-32,40H,3,11-13,18-26H2,1H3,(H,37,44)(H,38,41)(H,39,42)/t27-,30+,31+,32-/m0/s1
• InChIKey: WEWZVNMPVKPHOD-NEFBLYCDSA-N
• XLogP: 4.60
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate (CID 6609250) is benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate is C[C@@H](CO)NC(=O)C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O.

What is the InChIKey of benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

The InChIKey is WEWZVNMPVKPHOD-NEFBLYCDSA-N. The full InChI is InChI=1S/C36H49N3O7/c1-27(24-40)38-33(41)23-30-18-10-2-3-11-19-31(22-28-14-6-4-7-15-28)35(43)45-26-32(39-34(30)42)20-12-13-21-37-36(44)46-25-29-16-8-5-9-17-29/h2,4-10,14-17,27,30-32,40H,3,11-13,18-26H2,1H3,(H,37,44)(H,38,41)(H,39,42)/t27-,30+,31+,32-/m0/s1.

What are the key properties of benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate has a molecular weight of 635.80 g/mol, XLogP of 4.60, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(3S,6R,13R)-13-benzyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 6609250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).