benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

C30H43N3O7 — CID 6607663

About benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6607663) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 6607663
• Molecular Formula: C30H43N3O7
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.31
• IUPAC Name: benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: C[C@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC[C@H](CC2CCCCC2)NC1=O
• InChI: InChI=1S/C30H43N3O7/c1-21(18-34)31-27(35)17-24-14-8-9-15-26(33-30(38)40-19-23-12-6-3-7-13-23)29(37)39-20-25(32-28(24)36)16-22-10-4-2-5-11-22/h3,6-9,12-13,21-22,24-26,34H,2,4-5,10-11,14-20H2,1H3,(H,31,35)(H,32,36)(H,33,38)/t21-,24-,25+,26-/m1/s1
• InChIKey: DZNKFGATTBMHNZ-ATPOPXNDSA-N
• XLogP: 3.13
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The IUPAC name of benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6607663) is benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

What is the SMILES notation for benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The canonical SMILES for benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is C[C@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC[C@H](CC2CCCCC2)NC1=O.

What is the InChIKey of benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The InChIKey is DZNKFGATTBMHNZ-ATPOPXNDSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-21(18-34)31-27(35)17-24-14-8-9-15-26(33-30(38)40-19-23-12-6-3-7-13-23)29(37)39-20-25(32-28(24)36)16-22-10-4-2-5-11-22/h3,6-9,12-13,21-22,24-26,34H,2,4-5,10-11,14-20H2,1H3,(H,31,35)(H,32,36)(H,33,38)/t21-,24-,25+,26-/m1/s1.

What are the key properties of benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 557.69 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3S,6R,11R)-3-(cyclohexylmethyl)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6607663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).