(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C50H59ClN8O9 — CID 139318092

IUPAC(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCN(C(=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)C1CCNC1=O
InChIInChI=1S/C50H59ClN8O9/c1-5-24-59(40-21-23-53-47(40)65)49(67)29(3)55-46(64)39-26-30-9-19-41(60)36(25-30)37-27-34(16-20-42(37)61)43(48(66)54-28(2)44(62)57-39)58(4)50(68)38(8-6-7-22-52)56-45(63)33-12-10-31(11-13-33)32-14-17-35(51)18-15-32/h9-20,25,27-29,38-40,43,60-61H,5-8,21-24,26,52H2,1-4H3,(H,53,65)(H,54,66)(H,55,64)(H,56,63)(H,57,62)/t28-,29-,38-,39-,40?,43-/m0/s1
InChIKeyCBHNYGREHPMPRV-FVNBELMPSA-N
MW951.52 g/mol
LogP3.69
Rot. Bonds15

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 139318092) has the molecular formula C50H59ClN8O9 and a molecular weight of 951.52 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
PubChem CID139318092
Molecular FormulaC50H59ClN8O9
Molecular Weight951.52 g/mol
Exact Mass950.41
IUPAC Name(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCN(C(=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)C1CCNC1=O
InChIInChI=1S/C50H59ClN8O9/c1-5-24-59(40-21-23-53-47(40)65)49(67)29(3)55-46(64)39-26-30-9-19-41(60)36(25-30)37-27-34(16-20-42(37)61)43(48(66)54-28(2)44(62)57-39)58(4)50(68)38(8-6-7-22-52)56-45(63)33-12-10-31(11-13-33)32-14-17-35(51)18-15-32/h9-20,25,27-29,38-40,43,60-61H,5-8,21-24,26,52H2,1-4H3,(H,53,65)(H,54,66)(H,55,64)(H,56,63)(H,57,62)/t28-,29-,38-,39-,40?,43-/m0/s1
InChIKeyCBHNYGREHPMPRV-FVNBELMPSA-N
XLogP3.69
TPSA252.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.52
LogP ≤ 53.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 139318092) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCN(C(=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)C1CCNC1=O.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The InChIKey is CBHNYGREHPMPRV-FVNBELMPSA-N. The full InChI is InChI=1S/C50H59ClN8O9/c1-5-24-59(40-21-23-53-47(40)65)49(67)29(3)55-46(64)39-26-30-9-19-41(60)36(25-30)37-27-34(16-20-42(37)61)43(48(66)54-28(2)44(62)57-39)58(4)50(68)38(8-6-7-22-52)56-45(63)33-12-10-31(11-13-33)32-14-17-35(51)18-15-32/h9-20,25,27-29,38-40,43,60-61H,5-8,21-24,26,52H2,1-4H3,(H,53,65)(H,54,66)(H,55,64)(H,56,63)(H,57,62)/t28-,29-,38-,39-,40?,43-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 951.52 g/mol, XLogP of 3.69, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(2S)-1-oxo-1-[(2-oxopyrrolidin-3-yl)-propylamino]propan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 139318092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).