(8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide

C45H59ClFN9O8 — CID 145310699

IUPAC(8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide
SMILESCCCCCCCOc1cc(F)c(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(Cl)c1
InChIInChI=1S/C45H59ClFN9O8/c1-4-5-6-7-8-19-62-30-25-33(46)39(34(47)26-30)43(59)54-35(13-14-48)45(61)56(3)40-29-10-12-38(64-21-17-51)32(24-29)31-22-28(9-11-37(31)63-20-16-50)23-36(42(58)52-18-15-49)55-41(57)27(2)53-44(40)60/h9-12,22,24-27,35-36,40H,4-8,13-14,16-21,23,48,50-51H2,1-3H3,(H,52,58)(H,53,60)(H,54,59)(H,55,57)/t27-,35-,36-,40-/m0/s1
InChIKeyRBIUABKKCUGTSY-PUWKJUQJSA-N
MW908.47 g/mol
LogP3.00
Rot. Bonds21

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide

(8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide (PubChem CID 145310699) has the molecular formula C45H59ClFN9O8 and a molecular weight of 908.47 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide
PubChem CID145310699
Molecular FormulaC45H59ClFN9O8
Molecular Weight908.47 g/mol
Exact Mass907.42
IUPAC Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide
SMILESCCCCCCCOc1cc(F)c(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(Cl)c1
InChIInChI=1S/C45H59ClFN9O8/c1-4-5-6-7-8-19-62-30-25-33(46)39(34(47)26-30)43(59)54-35(13-14-48)45(61)56(3)40-29-10-12-38(64-21-17-51)32(24-29)31-22-28(9-11-37(31)63-20-16-50)23-36(42(58)52-18-15-49)55-41(57)27(2)53-44(40)60/h9-12,22,24-27,35-36,40H,4-8,13-14,16-21,23,48,50-51H2,1-3H3,(H,52,58)(H,53,60)(H,54,59)(H,55,57)/t27-,35-,36-,40-/m0/s1
InChIKeyRBIUABKKCUGTSY-PUWKJUQJSA-N
XLogP3.00
TPSA266.25 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.47
LogP ≤ 53.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide?
The IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide (CID 145310699) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide.
What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide?
The canonical SMILES for (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide is CCCCCCCOc1cc(F)c(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(Cl)c1.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide?
The InChIKey is RBIUABKKCUGTSY-PUWKJUQJSA-N. The full InChI is InChI=1S/C45H59ClFN9O8/c1-4-5-6-7-8-19-62-30-25-33(46)39(34(47)26-30)43(59)54-35(13-14-48)45(61)56(3)40-29-10-12-38(64-21-17-51)32(24-29)31-22-28(9-11-37(31)63-20-16-50)23-36(42(58)52-18-15-49)55-41(57)27(2)53-44(40)60/h9-12,22,24-27,35-36,40H,4-8,13-14,16-21,23,48,50-51H2,1-3H3,(H,52,58)(H,53,60)(H,54,59)(H,55,57)/t27-,35-,36-,40-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide?
(8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide has a molecular weight of 908.47 g/mol, XLogP of 3.00, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2-chloro-6-fluoro-4-heptoxybenzoyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide is sourced from PubChem (CID 145310699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).