(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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

C49H61N9O7 — CID 145311179

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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 145311179) has the molecular formula C49H61N9O7 and a molecular weight of 888.08 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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: 145311179
• Molecular Formula: C49H61N9O7
• Molecular Weight: 888.08 g/mol
• Exact Mass: 887.47
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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: CC(C)CCc1ccc(-c2ccc(C(=O)N[C@@H](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)cc2)cc1
• InChI: InChI=1S/C49H61N9O7/c1-30(2)5-6-32-7-10-34(11-8-32)35-12-14-36(15-13-35)46(60)56-40(19-20-50)49(63)58(4)44-37-16-18-43(65-26-23-53)39(29-37)38-27-33(9-17-42(38)64-25-22-52)28-41(47(61)54-24-21-51)57-45(59)31(3)55-48(44)62/h7-18,27,29-31,40-41,44H,5-6,19-20,22-26,28,50,52-53H2,1-4H3,(H,54,61)(H,55,62)(H,56,60)(H,57,59)/t31-,40-,41-,44-/m0/s1
• InChIKey: KBSJVPZBLDVBEI-GWUXVGLDSA-N
• XLogP: 3.12
• TPSA: 257.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.08
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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 145311179) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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 CC(C)CCc1ccc(-c2ccc(C(=O)N[C@@H](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)cc2)cc1.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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 KBSJVPZBLDVBEI-GWUXVGLDSA-N. The full InChI is InChI=1S/C49H61N9O7/c1-30(2)5-6-32-7-10-34(11-8-32)35-12-14-36(15-13-35)46(60)56-40(19-20-50)49(63)58(4)44-37-16-18-43(65-26-23-53)39(29-37)38-27-33(9-17-42(38)64-25-22-52)28-41(47(61)54-24-21-51)57-45(59)31(3)55-48(44)62/h7-18,27,29-31,40-41,44H,5-6,19-20,22-26,28,50,52-53H2,1-4H3,(H,54,61)(H,55,62)(H,56,60)(H,57,59)/t31-,40-,41-,44-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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 888.08 g/mol, XLogP of 3.12, 18 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-[[(2S)-4-amino-2-[[4-[4-(3-methylbutyl)phenyl]benzoyl]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 145311179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).