prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate

C31H35N9O8 — CID 11614446

IUPACprop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate
SMILESC=CCOC(=O)N[C@H]1CNC(=O)[C@@H](N=[N+]=[N-])CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CNC(=O)CCNC1=O
InChIInChI=1S/C31H35N9O8/c1-2-13-47-30(45)37-24-15-35-29(44)25(39-40-32)16-36-28(43)23(14-34-26(41)11-12-33-27(24)42)38-31(46)48-17-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h2-10,22-25H,1,11-17H2,(H,33,42)(H,34,41)(H,35,44)(H,36,43)(H,37,45)(H,38,46)/t23-,24-,25-/m0/s1
InChIKeyLVFSTRDDIDZXSW-SDHOMARFSA-N
MW661.68 g/mol
LogP0.72
Rot. Bonds7

About prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate

prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate (PubChem CID 11614446) has the molecular formula C31H35N9O8 and a molecular weight of 661.68 g/mol. Its IUPAC name is prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate
PubChem CID11614446
Molecular FormulaC31H35N9O8
Molecular Weight661.68 g/mol
Exact Mass661.26
IUPAC Nameprop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate
SMILESC=CCOC(=O)N[C@H]1CNC(=O)[C@@H](N=[N+]=[N-])CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CNC(=O)CCNC1=O
InChIInChI=1S/C31H35N9O8/c1-2-13-47-30(45)37-24-15-35-29(44)25(39-40-32)16-36-28(43)23(14-34-26(41)11-12-33-27(24)42)38-31(46)48-17-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h2-10,22-25H,1,11-17H2,(H,33,42)(H,34,41)(H,35,44)(H,36,43)(H,37,45)(H,38,46)/t23-,24-,25-/m0/s1
InChIKeyLVFSTRDDIDZXSW-SDHOMARFSA-N
XLogP0.72
TPSA241.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.68
LogP ≤ 50.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate (CID 11614446) is prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate is C=CCOC(=O)N[C@H]1CNC(=O)[C@@H](N=[N+]=[N-])CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CNC(=O)CCNC1=O.
What is the InChIKey of prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate?
The InChIKey is LVFSTRDDIDZXSW-SDHOMARFSA-N. The full InChI is InChI=1S/C31H35N9O8/c1-2-13-47-30(45)37-24-15-35-29(44)25(39-40-32)16-36-28(43)23(14-34-26(41)11-12-33-27(24)42)38-31(46)48-17-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h2-10,22-25H,1,11-17H2,(H,33,42)(H,34,41)(H,35,44)(H,36,43)(H,37,45)(H,38,46)/t23-,24-,25-/m0/s1.
What are the key properties of prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate?
prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate has a molecular weight of 661.68 g/mol, XLogP of 0.72, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(3S,7S,11S)-7-azido-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetrazacyclohexadec-3-yl]carbamate is sourced from PubChem (CID 11614446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).