(8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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

C46H55N9O7 — CID 142442316

IUPAC(8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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
SMILESCc1nc(-c2ccc(CC(C)C)cc2)ccc1C(=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(O)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C46H55N9O7/c1-26(2)22-29-6-9-31(10-7-29)36-13-12-33(27(3)51-36)43(58)53-37(16-17-47)46(61)55(5)41-32-11-15-40(62-21-19-49)35(25-32)34-23-30(8-14-39(34)56)24-38(44(59)50-20-18-48)54-42(57)28(4)52-45(41)60/h6-15,23,25-26,28,37-38,41,56H,16-17,19-22,24,47,49H2,1-5H3,(H,50,59)(H,52,60)(H,53,58)(H,54,57)/t28-,37-,38-,41-/m0/s1
InChIKeyUBEQSPNZZYPMIC-CGFUBGTCSA-N
MW846.00 g/mol
LogP2.80
Rot. Bonds14

About (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 142442316) has the molecular formula C46H55N9O7 and a molecular weight of 846.00 g/mol. Its IUPAC name is (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 CID142442316
Molecular FormulaC46H55N9O7
Molecular Weight846.00 g/mol
Exact Mass845.42
IUPAC Name(8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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
SMILESCc1nc(-c2ccc(CC(C)C)cc2)ccc1C(=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(O)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C46H55N9O7/c1-26(2)22-29-6-9-31(10-7-29)36-13-12-33(27(3)51-36)43(58)53-37(16-17-47)46(61)55(5)41-32-11-15-40(62-21-19-49)35(25-32)34-23-30(8-14-39(34)56)24-38(44(59)50-20-18-48)54-42(57)28(4)52-45(41)60/h6-15,23,25-26,28,37-38,41,56H,16-17,19-22,24,47,49H2,1-5H3,(H,50,59)(H,52,60)(H,53,58)(H,54,57)/t28-,37-,38-,41-/m0/s1
InChIKeyUBEQSPNZZYPMIC-CGFUBGTCSA-N
XLogP2.80
TPSA254.89 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.00
LogP ≤ 52.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 142442316) is (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 Cc1nc(-c2ccc(CC(C)C)cc2)ccc1C(=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(O)c(c2)-c2cc1ccc2OCCN.
What is the InChIKey of (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 UBEQSPNZZYPMIC-CGFUBGTCSA-N. The full InChI is InChI=1S/C46H55N9O7/c1-26(2)22-29-6-9-31(10-7-29)36-13-12-33(27(3)51-36)43(58)53-37(16-17-47)46(61)55(5)41-32-11-15-40(62-21-19-49)35(25-32)34-23-30(8-14-39(34)56)24-38(44(59)50-20-18-48)54-42(57)28(4)52-45(41)60/h6-15,23,25-26,28,37-38,41,56H,16-17,19-22,24,47,49H2,1-5H3,(H,50,59)(H,52,60)(H,53,58)(H,54,57)/t28-,37-,38-,41-/m0/s1.
What are the key properties of (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 846.00 g/mol, XLogP of 2.80, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-18-(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[2-methyl-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-3-hydroxy-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 142442316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).