(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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

C48H57N11O7 — CID 171470923

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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 171470923) has the molecular formula C48H57N11O7 and a molecular weight of 900.05 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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: 171470923
• Molecular Formula: C48H57N11O7
• Molecular Weight: 900.05 g/mol
• Exact Mass: 899.44
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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
• SMILES: CCCC#Cc1ccc(-c2ncc(C(=O)NC(CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1
• InChI: InChI=1S/C48H57N11O7/c1-5-6-7-8-31-9-12-33(13-10-31)43-54-28-37(29(2)55-43)45(61)57-38(17-18-49)48(64)59(4)42-34-14-16-41(66-24-21-52)36(27-34)35-25-32(11-15-40(35)65-23-20-51)26-39(46(62)53-22-19-50)58-44(60)30(3)56-47(42)63/h9-16,25,27-28,30,38-39,42H,5-6,17-18,20-24,26,49,51-52H2,1-4H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t30-,38?,39-,42-/m0/s1
• InChIKey: BEKOKGFEHBTVCF-JLDRNMFWSA-N
• XLogP: 1.78
• TPSA: 282.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.05
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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 171470923) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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 CCCC#Cc1ccc(-c2ncc(C(=O)NC(CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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 BEKOKGFEHBTVCF-JLDRNMFWSA-N. The full InChI is InChI=1S/C48H57N11O7/c1-5-6-7-8-31-9-12-33(13-10-31)43-54-28-37(29(2)55-43)45(61)57-38(17-18-49)48(64)59(4)42-34-14-16-41(66-24-21-52)36(27-34)35-25-32(11-15-40(35)65-23-20-51)26-39(46(62)53-22-19-50)58-44(60)30(3)56-47(42)63/h9-16,25,27-28,30,38-39,42H,5-6,17-18,20-24,26,49,51-52H2,1-4H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t30-,38?,39-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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 900.05 g/mol, XLogP of 1.78, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[[4-methyl-2-(4-pent-1-ynylphenyl)pyrimidine-5-carbonyl]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 171470923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).