(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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

C52H67N11O8 — CID 156534941

IUPAC(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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
SMILESCc1nc(-c2ccc(OC3CCCCC3)cc2)cc(N)c1C(=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(OCCCN)c(c2)-c2cc1ccc2OCCCN
InChIInChI=1S/C52H67N11O8/c1-31-46(40(57)30-42(59-31)34-12-15-37(16-13-34)71-36-9-5-4-6-10-36)50(66)61-41(19-22-55)52(68)63(3)47-35-14-18-45(70-26-8-21-54)39(29-35)38-27-33(11-17-44(38)69-25-7-20-53)28-43(49(65)58-24-23-56)62-48(64)32(2)60-51(47)67/h11-18,27,29-30,32,36,41,43,47H,4-10,19-22,24-26,28,53-55H2,1-3H3,(H2,57,59)(H,58,65)(H,60,67)(H,61,66)(H,62,64)/t32-,41-,43-,47-/m0/s1
InChIKeyBBDIEQTWOZKXEO-KUXDMCIVSA-N
MW974.18 g/mol
LogP3.31
Rot. Bonds19

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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 156534941) has the molecular formula C52H67N11O8 and a molecular weight of 974.18 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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 CID156534941
Molecular FormulaC52H67N11O8
Molecular Weight974.18 g/mol
Exact Mass973.52
IUPAC Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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
SMILESCc1nc(-c2ccc(OC3CCCCC3)cc2)cc(N)c1C(=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(OCCCN)c(c2)-c2cc1ccc2OCCCN
InChIInChI=1S/C52H67N11O8/c1-31-46(40(57)30-42(59-31)34-12-15-37(16-13-34)71-36-9-5-4-6-10-36)50(66)61-41(19-22-55)52(68)63(3)47-35-14-18-45(70-26-8-21-54)39(29-35)38-27-33(11-17-44(38)69-25-7-20-53)28-43(49(65)58-24-23-56)62-48(64)32(2)60-51(47)67/h11-18,27,29-30,32,36,41,43,47H,4-10,19-22,24-26,28,53-55H2,1-3H3,(H2,57,59)(H,58,65)(H,60,67)(H,61,66)(H,62,64)/t32-,41-,43-,47-/m0/s1
InChIKeyBBDIEQTWOZKXEO-KUXDMCIVSA-N
XLogP3.31
TPSA305.16 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.18
LogP ≤ 53.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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 156534941) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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 Cc1nc(-c2ccc(OC3CCCCC3)cc2)cc(N)c1C(=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(OCCCN)c(c2)-c2cc1ccc2OCCCN.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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 BBDIEQTWOZKXEO-KUXDMCIVSA-N. The full InChI is InChI=1S/C52H67N11O8/c1-31-46(40(57)30-42(59-31)34-12-15-37(16-13-34)71-36-9-5-4-6-10-36)50(66)61-41(19-22-55)52(68)63(3)47-35-14-18-45(70-26-8-21-54)39(29-35)38-27-33(11-17-44(38)69-25-7-20-53)28-43(49(65)58-24-23-56)62-48(64)32(2)60-51(47)67/h11-18,27,29-30,32,36,41,43,47H,4-10,19-22,24-26,28,53-55H2,1-3H3,(H2,57,59)(H,58,65)(H,60,67)(H,61,66)(H,62,64)/t32-,41-,43-,47-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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 974.18 g/mol, XLogP of 3.31, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-6-(4-cyclohexyloxyphenyl)-2-methylpyridine-3-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-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 156534941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).