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

C27H39N3O7 — CID 6607712

About benzyl N-[(3S,6R,11R)-3-tert-butyl-6-[2-[[(2S)-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-tert-butyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6607712) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 g/mol. Its IUPAC name is benzyl N-[(3S,6R,11R)-3-tert-butyl-6-[2-[[(2S)-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-tert-butyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 6607712
• Molecular Formula: C27H39N3O7
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.28
• IUPAC Name: benzyl N-[(3S,6R,11R)-3-tert-butyl-6-[2-[[(2S)-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](C(C)(C)C)NC1=O
• InChI: InChI=1S/C27H39N3O7/c1-18(15-31)28-23(32)14-20-12-8-9-13-21(29-26(35)37-16-19-10-6-5-7-11-19)25(34)36-17-22(27(2,3)4)30-24(20)33/h5-11,18,20-22,31H,12-17H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)/t18-,20+,21+,22+/m0/s1
• InChIKey: FSRJWEMITUAKIY-BDKRGJGYSA-N
• XLogP: 2.21
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	2.21
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-tert-butyl-6-[2-[[(2S)-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-tert-butyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6607712) is benzyl N-[(3S,6R,11R)-3-tert-butyl-6-[2-[[(2S)-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-tert-butyl-6-[2-[[(2S)-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-tert-butyl-6-[2-[[(2S)-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](C(C)(C)C)NC1=O.

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

The InChIKey is FSRJWEMITUAKIY-BDKRGJGYSA-N. The full InChI is InChI=1S/C27H39N3O7/c1-18(15-31)28-23(32)14-20-12-8-9-13-21(29-26(35)37-16-19-10-6-5-7-11-19)25(34)36-17-22(27(2,3)4)30-24(20)33/h5-11,18,20-22,31H,12-17H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)/t18-,20+,21+,22+/m0/s1.

What are the key properties of benzyl N-[(3S,6R,11R)-3-tert-butyl-6-[2-[[(2S)-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-tert-butyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 517.62 g/mol, XLogP of 2.21, 7 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-tert-butyl-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6607712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).