(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(2-methylsulfanyl-4-octylbenzoyl)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

C47H65N9O7S — CID 145311095

IUPAC(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(2-methylsulfanyl-4-octylbenzoyl)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
SMILESCCCCCCCCc1ccc(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(SC)c1
InChIInChI=1S/C47H65N9O7S/c1-5-6-7-8-9-10-11-31-12-15-34(41(28-31)64-4)44(58)54-37(18-19-48)47(61)56(3)42-33-14-17-40(63-25-22-51)36(29-33)35-26-32(13-16-39(35)62-24-21-50)27-38(45(59)52-23-20-49)55-43(57)30(2)53-46(42)60/h12-17,26,28-30,37-38,42H,5-11,18-19,21-25,27,48,50-51H2,1-4H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t30-,37-,38-,42-/m0/s1
InChIKeyQTSJUZWHCJOCFP-ZHVWNGLGSA-N
MW900.16 g/mol
LogP3.49
Rot. Bonds22

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(2-methylsulfanyl-4-octylbenzoyl)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-[(2-methylsulfanyl-4-octylbenzoyl)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 145311095) has the molecular formula C47H65N9O7S and a molecular weight of 900.16 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(2-methylsulfanyl-4-octylbenzoyl)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-[(2-methylsulfanyl-4-octylbenzoyl)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 CID145311095
Molecular FormulaC47H65N9O7S
Molecular Weight900.16 g/mol
Exact Mass899.47
IUPAC Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(2-methylsulfanyl-4-octylbenzoyl)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
SMILESCCCCCCCCc1ccc(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(SC)c1
InChIInChI=1S/C47H65N9O7S/c1-5-6-7-8-9-10-11-31-12-15-34(41(28-31)64-4)44(58)54-37(18-19-48)47(61)56(3)42-33-14-17-40(63-25-22-51)36(29-33)35-26-32(13-16-39(35)62-24-21-50)27-38(45(59)52-23-20-49)55-43(57)30(2)53-46(42)60/h12-17,26,28-30,37-38,42H,5-11,18-19,21-25,27,48,50-51H2,1-4H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t30-,37-,38-,42-/m0/s1
InChIKeyQTSJUZWHCJOCFP-ZHVWNGLGSA-N
XLogP3.49
TPSA257.02 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.16
LogP ≤ 53.49
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-[(2-methylsulfanyl-4-octylbenzoyl)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-[(2-methylsulfanyl-4-octylbenzoyl)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-[(2-methylsulfanyl-4-octylbenzoyl)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 145311095) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(2-methylsulfanyl-4-octylbenzoyl)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-[(2-methylsulfanyl-4-octylbenzoyl)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-[(2-methylsulfanyl-4-octylbenzoyl)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 CCCCCCCCc1ccc(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(SC)c1.
What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(2-methylsulfanyl-4-octylbenzoyl)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 QTSJUZWHCJOCFP-ZHVWNGLGSA-N. The full InChI is InChI=1S/C47H65N9O7S/c1-5-6-7-8-9-10-11-31-12-15-34(41(28-31)64-4)44(58)54-37(18-19-48)47(61)56(3)42-33-14-17-40(63-25-22-51)36(29-33)35-26-32(13-16-39(35)62-24-21-50)27-38(45(59)52-23-20-49)55-43(57)30(2)53-46(42)60/h12-17,26,28-30,37-38,42H,5-11,18-19,21-25,27,48,50-51H2,1-4H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t30-,37-,38-,42-/m0/s1.
What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(2-methylsulfanyl-4-octylbenzoyl)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-[(2-methylsulfanyl-4-octylbenzoyl)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 900.16 g/mol, XLogP of 3.49, 22 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-[(2-methylsulfanyl-4-octylbenzoyl)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 145311095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).