(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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

C44H50ClN9O7 — CID 153272051

IUPAC(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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
SMILESC[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O
InChIInChI=1S/C44H50ClN9O7/c1-26-40(55)53-36(42(57)50-20-17-47)24-27-3-13-37(60-21-18-48)33(23-27)34-25-31(10-14-38(34)61-22-19-49)39(43(58)51-26)54(2)44(59)35(15-16-46)52-41(56)30-6-4-28(5-7-30)29-8-11-32(45)12-9-29/h3-14,23,25-26,35-36,39H,15-16,18-22,24,46,48-49H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)(H,53,55)/t26-,35-,36-,39-/m0/s1
InChIKeyWXICPEQQTOCLFY-NBSMLYFVSA-N
MW852.39 g/mol
LogP2.18
Rot. Bonds15

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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-[[4-(4-chlorophenyl)benzoyl]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 153272051) has the molecular formula C44H50ClN9O7 and a molecular weight of 852.39 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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-[[4-(4-chlorophenyl)benzoyl]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 CID153272051
Molecular FormulaC44H50ClN9O7
Molecular Weight852.39 g/mol
Exact Mass851.35
IUPAC Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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
SMILESC[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O
InChIInChI=1S/C44H50ClN9O7/c1-26-40(55)53-36(42(57)50-20-17-47)24-27-3-13-37(60-21-18-48)33(23-27)34-25-31(10-14-38(34)61-22-19-49)39(43(58)51-26)54(2)44(59)35(15-16-46)52-41(56)30-6-4-28(5-7-30)29-8-11-32(45)12-9-29/h3-14,23,25-26,35-36,39H,15-16,18-22,24,46,48-49H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)(H,53,55)/t26-,35-,36-,39-/m0/s1
InChIKeyWXICPEQQTOCLFY-NBSMLYFVSA-N
XLogP2.18
TPSA257.02 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.39
LogP ≤ 52.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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-[[4-(4-chlorophenyl)benzoyl]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 153272051) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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-[[4-(4-chlorophenyl)benzoyl]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-[[4-(4-chlorophenyl)benzoyl]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 C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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 WXICPEQQTOCLFY-NBSMLYFVSA-N. The full InChI is InChI=1S/C44H50ClN9O7/c1-26-40(55)53-36(42(57)50-20-17-47)24-27-3-13-37(60-21-18-48)33(23-27)34-25-31(10-14-38(34)61-22-19-49)39(43(58)51-26)54(2)44(59)35(15-16-46)52-41(56)30-6-4-28(5-7-30)29-8-11-32(45)12-9-29/h3-14,23,25-26,35-36,39H,15-16,18-22,24,46,48-49H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)(H,53,55)/t26-,35-,36-,39-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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-[[4-(4-chlorophenyl)benzoyl]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 852.39 g/mol, XLogP of 2.18, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)benzoyl]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 153272051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).