N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide

C28H34N5O5PS — CID 138730036

IUPACN-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
SMILESC=CCOP(O)(=S)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C28H34N5O5PS/c1-2-18-37-39(36,40)38-19-10-4-3-9-17-29-25(34)15-16-26(35)33-20-21-11-5-6-12-22(21)27-28(31-32-30-27)23-13-7-8-14-24(23)33/h2,5-8,11-14H,1,3-4,9-10,15-20H2,(H,29,34)(H,36,40)(H,30,31,32)
InChIKeyKLQSOQHIQOKVGK-UHFFFAOYSA-N
MW583.65 g/mol
LogP4.88
Rot. Bonds14

About N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide

N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide (PubChem CID 138730036) has the molecular formula C28H34N5O5PS and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide.

Molecular Properties

Compound NameN-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
PubChem CID138730036
Molecular FormulaC28H34N5O5PS
Molecular Weight583.65 g/mol
Exact Mass583.20
IUPAC NameN-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
SMILESC=CCOP(O)(=S)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C28H34N5O5PS/c1-2-18-37-39(36,40)38-19-10-4-3-9-17-29-25(34)15-16-26(35)33-20-21-11-5-6-12-22(21)27-28(31-32-30-27)23-13-7-8-14-24(23)33/h2,5-8,11-14H,1,3-4,9-10,15-20H2,(H,29,34)(H,36,40)(H,30,31,32)
InChIKeyKLQSOQHIQOKVGK-UHFFFAOYSA-N
XLogP4.88
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide?
The IUPAC name of N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide (CID 138730036) is N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide.
What is the SMILES notation for N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide?
The canonical SMILES for N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide is C=CCOP(O)(=S)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.
What is the InChIKey of N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide?
The InChIKey is KLQSOQHIQOKVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N5O5PS/c1-2-18-37-39(36,40)38-19-10-4-3-9-17-29-25(34)15-16-26(35)33-20-21-11-5-6-12-22(21)27-28(31-32-30-27)23-13-7-8-14-24(23)33/h2,5-8,11-14H,1,3-4,9-10,15-20H2,(H,29,34)(H,36,40)(H,30,31,32).
What are the key properties of N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide?
N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide has a molecular weight of 583.65 g/mol, XLogP of 4.88, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[hydroxy(prop-2-enoxy)phosphinothioyl]oxyhexyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide is sourced from PubChem (CID 138730036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).