[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid

C45H52ClN6O11P — CID 126731862

IUPAC[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)CC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C45H52ClN6O11P/c1-25(39(55)24-64(61,62)63-4)48-43(58)36-22-27-8-18-37(53)33(21-27)34-23-31(15-19-38(34)54)40(44(59)49-26(2)41(56)51-36)52(3)45(60)35(7-5-6-20-47)50-42(57)30-11-9-28(10-12-30)29-13-16-32(46)17-14-29/h8-19,21,23,25-26,35-36,40,53-54H,5-7,20,22,24,47H2,1-4H3,(H,48,58)(H,49,59)(H,50,57)(H,51,56)(H,61,62)/t25-,26-,35-,36-,40-/m0/s1
InChIKeyFEZDAQRWTQEZQU-MIMZRUNYSA-N
MW919.37 g/mol
LogP3.96
Rot. Bonds15

About [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid

[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid (PubChem CID 126731862) has the molecular formula C45H52ClN6O11P and a molecular weight of 919.37 g/mol. Its IUPAC name is [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid
PubChem CID126731862
Molecular FormulaC45H52ClN6O11P
Molecular Weight919.37 g/mol
Exact Mass918.31
IUPAC Name[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)CC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C45H52ClN6O11P/c1-25(39(55)24-64(61,62)63-4)48-43(58)36-22-27-8-18-37(53)33(21-27)34-23-31(15-19-38(34)54)40(44(59)49-26(2)41(56)51-36)52(3)45(60)35(7-5-6-20-47)50-42(57)30-11-9-28(10-12-30)29-13-16-32(46)17-14-29/h8-19,21,23,25-26,35-36,40,53-54H,5-7,20,22,24,47H2,1-4H3,(H,48,58)(H,49,59)(H,50,57)(H,51,56)(H,61,62)/t25-,26-,35-,36-,40-/m0/s1
InChIKeyFEZDAQRWTQEZQU-MIMZRUNYSA-N
XLogP3.96
TPSA266.79 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.37
LogP ≤ 53.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid?
The IUPAC name of [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid (CID 126731862) is [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid.
What is the SMILES notation for [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid?
The canonical SMILES for [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid is COP(=O)(O)CC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid?
The InChIKey is FEZDAQRWTQEZQU-MIMZRUNYSA-N. The full InChI is InChI=1S/C45H52ClN6O11P/c1-25(39(55)24-64(61,62)63-4)48-43(58)36-22-27-8-18-37(53)33(21-27)34-23-31(15-19-38(34)54)40(44(59)49-26(2)41(56)51-36)52(3)45(60)35(7-5-6-20-47)50-42(57)30-11-9-28(10-12-30)29-13-16-32(46)17-14-29/h8-19,21,23,25-26,35-36,40,53-54H,5-7,20,22,24,47H2,1-4H3,(H,48,58)(H,49,59)(H,50,57)(H,51,56)(H,61,62)/t25-,26-,35-,36-,40-/m0/s1.
What are the key properties of [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid?
[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid has a molecular weight of 919.37 g/mol, XLogP of 3.96, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl]-methoxyphosphinic acid is sourced from PubChem (CID 126731862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).