(8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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

C33H45N9O7 — CID 145310964

IUPAC(8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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
SMILESCC(=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(OCCN)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C33H45N9O7/c1-19-30(44)41-26(31(45)38-13-10-35)17-21-4-6-27(48-14-11-36)23(16-21)24-18-22(5-7-28(24)49-15-12-37)29(32(46)39-19)42(3)33(47)25(8-9-34)40-20(2)43/h4-7,16,18-19,25-26,29H,8-9,11-15,17,34,36-37H2,1-3H3,(H,38,45)(H,39,46)(H,40,43)(H,41,44)/t19-,25-,26-,29-/m0/s1
InChIKeyURNURBJJZDFQOM-QVICYHPESA-N
MW679.78 g/mol
LogP-1.43
Rot. Bonds13

About (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 145310964) has the molecular formula C33H45N9O7 and a molecular weight of 679.78 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 CID145310964
Molecular FormulaC33H45N9O7
Molecular Weight679.78 g/mol
Exact Mass679.34
IUPAC Name(8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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
SMILESCC(=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(OCCN)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C33H45N9O7/c1-19-30(44)41-26(31(45)38-13-10-35)17-21-4-6-27(48-14-11-36)23(16-21)24-18-22(5-7-28(24)49-15-12-37)29(32(46)39-19)42(3)33(47)25(8-9-34)40-20(2)43/h4-7,16,18-19,25-26,29H,8-9,11-15,17,34,36-37H2,1-3H3,(H,38,45)(H,39,46)(H,40,43)(H,41,44)/t19-,25-,26-,29-/m0/s1
InChIKeyURNURBJJZDFQOM-QVICYHPESA-N
XLogP-1.43
TPSA257.02 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 5-1.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 145310964) is (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 CC(=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(OCCN)c(c2)-c2cc1ccc2OCCN.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 URNURBJJZDFQOM-QVICYHPESA-N. The full InChI is InChI=1S/C33H45N9O7/c1-19-30(44)41-26(31(45)38-13-10-35)17-21-4-6-27(48-14-11-36)23(16-21)24-18-22(5-7-28(24)49-15-12-37)29(32(46)39-19)42(3)33(47)25(8-9-34)40-20(2)43/h4-7,16,18-19,25-26,29H,8-9,11-15,17,34,36-37H2,1-3H3,(H,38,45)(H,39,46)(H,40,43)(H,41,44)/t19-,25-,26-,29-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 679.78 g/mol, XLogP of -1.43, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-2-acetamido-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 145310964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).