(8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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

C35H42N10O9 — CID 147275582

IUPAC(8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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
SMILESCC(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCC(=O)NCC#N)c(c2)-c2cc1ccc2OCC(N)=O
InChIInChI=1S/C35H42N10O9/c1-19-32(49)44-26(33(50)41-13-11-38)15-21-4-6-27(54-18-30(48)40-12-10-37)23(14-21)24-16-22(5-7-28(24)53-17-29(39)47)31(34(51)42-19)45(3)35(52)25(8-9-36)43-20(2)46/h4-7,14,16,19,25-26,31H,8-9,12-13,15,17-18,36H2,1-3H3,(H2,39,47)(H,40,48)(H,41,50)(H,42,51)(H,43,46)(H,44,49)/t19-,25-,26-,31-/m0/s1
InChIKeyCRHIWKXAELXMOU-MLPGCFRTSA-N
MW746.78 g/mol
LogP-2.23
Rot. Bonds14

About (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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 147275582) has the molecular formula C35H42N10O9 and a molecular weight of 746.78 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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 CID147275582
Molecular FormulaC35H42N10O9
Molecular Weight746.78 g/mol
Exact Mass746.31
IUPAC Name(8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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
SMILESCC(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCC(=O)NCC#N)c(c2)-c2cc1ccc2OCC(N)=O
InChIInChI=1S/C35H42N10O9/c1-19-32(49)44-26(33(50)41-13-11-38)15-21-4-6-27(54-18-30(48)40-12-10-37)23(14-21)24-16-22(5-7-28(24)53-17-29(39)47)31(34(51)42-19)45(3)35(52)25(8-9-36)43-20(2)46/h4-7,14,16,19,25-26,31H,8-9,12-13,15,17-18,36H2,1-3H3,(H2,39,47)(H,40,48)(H,41,50)(H,42,51)(H,43,46)(H,44,49)/t19-,25-,26-,31-/m0/s1
InChIKeyCRHIWKXAELXMOU-MLPGCFRTSA-N
XLogP-2.23
TPSA300.96 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.78
LogP ≤ 5-2.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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 147275582) is (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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 CC(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCC(=O)NCC#N)c(c2)-c2cc1ccc2OCC(N)=O.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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 CRHIWKXAELXMOU-MLPGCFRTSA-N. The full InChI is InChI=1S/C35H42N10O9/c1-19-32(49)44-26(33(50)41-13-11-38)15-21-4-6-27(54-18-30(48)40-12-10-37)23(14-21)24-16-22(5-7-28(24)53-17-29(39)47)31(34(51)42-19)45(3)35(52)25(8-9-36)43-20(2)46/h4-7,14,16,19,25-26,31H,8-9,12-13,15,17-18,36H2,1-3H3,(H2,39,47)(H,40,48)(H,41,50)(H,42,51)(H,43,46)(H,44,49)/t19-,25-,26-,31-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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 746.78 g/mol, XLogP of -2.23, 14 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)-2-acetamido-4-aminobutanoyl]-methylamino]-18-(2-amino-2-oxoethoxy)-N-(cyanomethyl)-3-[2-(cyanomethylamino)-2-oxoethoxy]-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 147275582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).