[1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid

C34H49N4O9P — CID 42628982

IUPAC[1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)O
InChIInChI=1S/C34H49N4O9P/c1-7-23-16-34(23,48(43,44)45)36-28(39)26-15-24-18-38(26)29(40)27(32(2,3)4)35-30(41)46-20-33(5,6)14-9-8-11-21-12-10-13-22-17-37(19-25(21)22)31(42)47-24/h7,10,12-13,23-24,26-27H,1,8-9,11,14-20H2,2-6H3,(H,35,41)(H,36,39)(H2,43,44,45)/t23?,24-,26+,27-,34?/m1/s1
InChIKeySUMHIZFFMCZBCB-RJOXJRTASA-N
MW688.76 g/mol
LogP4.20
Rot. Bonds4

About [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid

[1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid (PubChem CID 42628982) has the molecular formula C34H49N4O9P and a molecular weight of 688.76 g/mol. Its IUPAC name is [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
PubChem CID42628982
Molecular FormulaC34H49N4O9P
Molecular Weight688.76 g/mol
Exact Mass688.32
IUPAC Name[1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)O
InChIInChI=1S/C34H49N4O9P/c1-7-23-16-34(23,48(43,44)45)36-28(39)26-15-24-18-38(26)29(40)27(32(2,3)4)35-30(41)46-20-33(5,6)14-9-8-11-21-12-10-13-22-17-37(19-25(21)22)31(42)47-24/h7,10,12-13,23-24,26-27H,1,8-9,11,14-20H2,2-6H3,(H,35,41)(H,36,39)(H2,43,44,45)/t23?,24-,26+,27-,34?/m1/s1
InChIKeySUMHIZFFMCZBCB-RJOXJRTASA-N
XLogP4.20
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.76
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
The IUPAC name of [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid (CID 42628982) is [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid.
What is the SMILES notation for [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
The canonical SMILES for [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)P(=O)(O)O.
What is the InChIKey of [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
The InChIKey is SUMHIZFFMCZBCB-RJOXJRTASA-N. The full InChI is InChI=1S/C34H49N4O9P/c1-7-23-16-34(23,48(43,44)45)36-28(39)26-15-24-18-38(26)29(40)27(32(2,3)4)35-30(41)46-20-33(5,6)14-9-8-11-21-12-10-13-22-17-37(19-25(21)22)31(42)47-24/h7,10,12-13,23-24,26-27H,1,8-9,11,14-20H2,2-6H3,(H,35,41)(H,36,39)(H2,43,44,45)/t23?,24-,26+,27-,34?/m1/s1.
What are the key properties of [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
[1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid has a molecular weight of 688.76 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid is sourced from PubChem (CID 42628982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).