(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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

C47H65N9O8 — CID 145311229

IUPAC(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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(C)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(C)c1
InChIInChI=1S/C47H65N9O8/c1-6-7-8-9-10-21-62-34-24-29(2)41(30(3)25-34)45(59)54-37(15-16-48)47(61)56(5)42-33-12-14-40(64-23-19-51)36(28-33)35-26-32(11-13-39(35)63-22-18-50)27-38(44(58)52-20-17-49)55-43(57)31(4)53-46(42)60/h11-14,24-26,28,31,37-38,42H,6-10,15-16,18-23,27,48,50-51H2,1-5H3,(H,52,58)(H,53,60)(H,54,59)(H,55,57)/t31-,37-,38-,42-/m0/s1
InChIKeyDVBYTOLGATXUOC-XHAYVKEBSA-N
MW884.09 g/mol
LogP2.83
Rot. Bonds21

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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 145311229) has the molecular formula C47H65N9O8 and a molecular weight of 884.09 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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 CID145311229
Molecular FormulaC47H65N9O8
Molecular Weight884.09 g/mol
Exact Mass883.50
IUPAC Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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(C)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(C)c1
InChIInChI=1S/C47H65N9O8/c1-6-7-8-9-10-21-62-34-24-29(2)41(30(3)25-34)45(59)54-37(15-16-48)47(61)56(5)42-33-12-14-40(64-23-19-51)36(28-33)35-26-32(11-13-39(35)63-22-18-50)27-38(44(58)52-20-17-49)55-43(57)31(4)53-46(42)60/h11-14,24-26,28,31,37-38,42H,6-10,15-16,18-23,27,48,50-51H2,1-5H3,(H,52,58)(H,53,60)(H,54,59)(H,55,57)/t31-,37-,38-,42-/m0/s1
InChIKeyDVBYTOLGATXUOC-XHAYVKEBSA-N
XLogP2.83
TPSA266.25 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.09
LogP ≤ 52.83
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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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 145311229) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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(C)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(C)c1.
What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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 DVBYTOLGATXUOC-XHAYVKEBSA-N. The full InChI is InChI=1S/C47H65N9O8/c1-6-7-8-9-10-21-62-34-24-29(2)41(30(3)25-34)45(59)54-37(15-16-48)47(61)56(5)42-33-12-14-40(64-23-19-51)36(28-33)35-26-32(11-13-39(35)63-22-18-50)27-38(44(58)52-20-17-49)55-43(57)31(4)53-46(42)60/h11-14,24-26,28,31,37-38,42H,6-10,15-16,18-23,27,48,50-51H2,1-5H3,(H,52,58)(H,53,60)(H,54,59)(H,55,57)/t31-,37-,38-,42-/m0/s1.
What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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 884.09 g/mol, XLogP of 2.83, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-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 145311229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).