2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate

C26H29N4O9P — CID 53248633

IUPAC2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate
SMILESC/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCCOC(N)=O)C3)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C26H29N4O9P/c1-15(16-5-8-19(9-6-16)39-40(35,36)37)13-22(31)29-20-10-7-17-3-2-4-18-14-21(30(23(17)18)25(20)33)24(32)28-11-12-38-26(27)34/h2-6,8-9,13,20-21H,7,10-12,14H2,1H3,(H2,27,34)(H,28,32)(H,29,31)(H2,35,36,37)/b15-13+/t20-,21-/m0/s1
InChIKeyRWFRVPZUGDMQKR-HHQHQPNISA-N
MW572.51 g/mol
LogP1.16
Rot. Bonds9

About 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate

2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate (PubChem CID 53248633) has the molecular formula C26H29N4O9P and a molecular weight of 572.51 g/mol. Its IUPAC name is 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate
PubChem CID53248633
Molecular FormulaC26H29N4O9P
Molecular Weight572.51 g/mol
Exact Mass572.17
IUPAC Name2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate
SMILESC/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCCOC(N)=O)C3)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C26H29N4O9P/c1-15(16-5-8-19(9-6-16)39-40(35,36)37)13-22(31)29-20-10-7-17-3-2-4-18-14-21(30(23(17)18)25(20)33)24(32)28-11-12-38-26(27)34/h2-6,8-9,13,20-21H,7,10-12,14H2,1H3,(H2,27,34)(H,28,32)(H,29,31)(H2,35,36,37)/b15-13+/t20-,21-/m0/s1
InChIKeyRWFRVPZUGDMQKR-HHQHQPNISA-N
XLogP1.16
TPSA197.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate?
The IUPAC name of 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate (CID 53248633) is 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate is C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCCOC(N)=O)C3)c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate?
The InChIKey is RWFRVPZUGDMQKR-HHQHQPNISA-N. The full InChI is InChI=1S/C26H29N4O9P/c1-15(16-5-8-19(9-6-16)39-40(35,36)37)13-22(31)29-20-10-7-17-3-2-4-18-14-21(30(23(17)18)25(20)33)24(32)28-11-12-38-26(27)34/h2-6,8-9,13,20-21H,7,10-12,14H2,1H3,(H2,27,34)(H,28,32)(H,29,31)(H2,35,36,37)/b15-13+/t20-,21-/m0/s1.
What are the key properties of 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate?
2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate has a molecular weight of 572.51 g/mol, XLogP of 1.16, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,11S)-12-oxo-11-[[(E)-3-(4-phosphonooxyphenyl)but-2-enoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]ethyl carbamate is sourced from PubChem (CID 53248633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).