(8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C35H41N9O7 — CID 170271129

IUPAC(8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)N(C)[C@@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)cn1
InChIInChI=1S/C35H41N9O7/c1-21-3-5-24(18-40-21)33(47)42-20-31(46)44(2)32-23-6-8-29(51-14-11-38)26(17-23)25-15-22(4-7-28(25)50-13-10-37)16-27(34(48)39-12-9-36)43-30(45)19-41-35(32)49/h3-8,15,17-18,27,32H,10-14,16,19-20,37-38H2,1-2H3,(H,39,48)(H,41,49)(H,42,47)(H,43,45)/t27-,32-/m0/s1
InChIKeyKEKVTEXREBKFDF-UCGGBYDDSA-N
MW699.77 g/mol
LogP-0.54
Rot. Bonds12

About (8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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 170271129) has the molecular formula C35H41N9O7 and a molecular weight of 699.77 g/mol. Its IUPAC name is (8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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 CID170271129
Molecular FormulaC35H41N9O7
Molecular Weight699.77 g/mol
Exact Mass699.31
IUPAC Name(8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)N(C)[C@@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)cn1
InChIInChI=1S/C35H41N9O7/c1-21-3-5-24(18-40-21)33(47)42-20-31(46)44(2)32-23-6-8-29(51-14-11-38)26(17-23)25-15-22(4-7-28(25)50-13-10-37)16-27(34(48)39-12-9-36)43-30(45)19-41-35(32)49/h3-8,15,17-18,27,32H,10-14,16,19-20,37-38H2,1-2H3,(H,39,48)(H,41,49)(H,42,47)(H,43,45)/t27-,32-/m0/s1
InChIKeyKEKVTEXREBKFDF-UCGGBYDDSA-N
XLogP-0.54
TPSA243.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.77
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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 170271129) is (8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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 Cc1ccc(C(=O)NCC(=O)N(C)[C@@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)cn1.
What is the InChIKey of (8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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 KEKVTEXREBKFDF-UCGGBYDDSA-N. The full InChI is InChI=1S/C35H41N9O7/c1-21-3-5-24(18-40-21)33(47)42-20-31(46)44(2)32-23-6-8-29(51-14-11-38)26(17-23)25-15-22(4-7-28(25)50-13-10-37)16-27(34(48)39-12-9-36)43-30(45)19-41-35(32)49/h3-8,15,17-18,27,32H,10-14,16,19-20,37-38H2,1-2H3,(H,39,48)(H,41,49)(H,42,47)(H,43,45)/t27-,32-/m0/s1.
What are the key properties of (8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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 699.77 g/mol, XLogP of -0.54, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[methyl-[2-[(6-methylpyridine-3-carbonyl)amino]acetyl]amino]-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 170271129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).