(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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

C40H47N9O8 — CID 170274425

IUPAC(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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
SMILESCc1ccc(C(=O)NCC(=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(/C=C/C(N)=O)c1
InChIInChI=1S/C40H47N9O8/c1-23-4-8-28(26(18-23)7-11-34(44)50)38(53)46-22-35(51)49(3)36-27-6-10-33(57-17-14-43)30(21-27)29-19-25(5-9-32(29)56-16-13-42)20-31(39(54)45-15-12-41)48-37(52)24(2)47-40(36)55/h4-11,18-19,21,24,31,36H,13-17,20,22,42-43H2,1-3H3,(H2,44,50)(H,45,54)(H,46,53)(H,47,55)(H,48,52)/b11-7+/t24-,31-,36-/m0/s1
InChIKeyCQEBAKSCOMVEDD-PYXLZEPASA-N
MW781.87 g/mol
LogP-0.05
Rot. Bonds14

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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 170274425) has the molecular formula C40H47N9O8 and a molecular weight of 781.87 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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 CID170274425
Molecular FormulaC40H47N9O8
Molecular Weight781.87 g/mol
Exact Mass781.35
IUPAC Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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
SMILESCc1ccc(C(=O)NCC(=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(/C=C/C(N)=O)c1
InChIInChI=1S/C40H47N9O8/c1-23-4-8-28(26(18-23)7-11-34(44)50)38(53)46-22-35(51)49(3)36-27-6-10-33(57-17-14-43)30(21-27)29-19-25(5-9-32(29)56-16-13-42)20-31(39(54)45-15-12-41)48-37(52)24(2)47-40(36)55/h4-11,18-19,21,24,31,36H,13-17,20,22,42-43H2,1-3H3,(H2,44,50)(H,45,54)(H,46,53)(H,47,55)(H,48,52)/b11-7+/t24-,31-,36-/m0/s1
InChIKeyCQEBAKSCOMVEDD-PYXLZEPASA-N
XLogP-0.05
TPSA274.09 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.87
LogP ≤ 5-0.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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 170274425) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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 Cc1ccc(C(=O)NCC(=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(/C=C/C(N)=O)c1.
What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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 CQEBAKSCOMVEDD-PYXLZEPASA-N. The full InChI is InChI=1S/C40H47N9O8/c1-23-4-8-28(26(18-23)7-11-34(44)50)38(53)46-22-35(51)49(3)36-27-6-10-33(57-17-14-43)30(21-27)29-19-25(5-9-32(29)56-16-13-42)20-31(39(54)45-15-12-41)48-37(52)24(2)47-40(36)55/h4-11,18-19,21,24,31,36H,13-17,20,22,42-43H2,1-3H3,(H2,44,50)(H,45,54)(H,46,53)(H,47,55)(H,48,52)/b11-7+/t24-,31-,36-/m0/s1.
What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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 781.87 g/mol, XLogP of -0.05, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-methylbenzoyl]amino]acetyl]-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 170274425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).