(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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

C47H63N9O7 — CID 154030138

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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 154030138) has the molecular formula C47H63N9O7 and a molecular weight of 866.08 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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: 154030138
• Molecular Formula: C47H63N9O7
• Molecular Weight: 866.08 g/mol
• Exact Mass: 865.49
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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: CCCCCCc1ccc(C(=O)N2C[C@@H](CN)C[C@H]2C(=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)c1
• InChI: InChI=1S/C47H63N9O7/c1-5-6-7-8-9-31-10-13-35(29(2)22-31)46(60)56-28-33(27-51)25-39(56)47(61)55(4)42-34-12-15-41(63-21-18-50)37(26-34)36-23-32(11-14-40(36)62-20-17-49)24-38(44(58)52-19-16-48)54-43(57)30(3)53-45(42)59/h10-15,22-23,26,30,33,38-39,42H,5-9,17-21,24-25,27-28,49-51H2,1-4H3,(H,52,58)(H,53,59)(H,54,57)/t30-,33+,38-,39-,42-/m0/s1
• InChIKey: SXVAWQKDEUTESH-ITLQXXNBSA-N
• XLogP: 2.63
• TPSA: 248.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.08
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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 154030138) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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 CCCCCCc1ccc(C(=O)N2C[C@@H](CN)C[C@H]2C(=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)c1.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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 SXVAWQKDEUTESH-ITLQXXNBSA-N. The full InChI is InChI=1S/C47H63N9O7/c1-5-6-7-8-9-31-10-13-35(29(2)22-31)46(60)56-28-33(27-51)25-39(56)47(61)55(4)42-34-12-15-41(63-21-18-50)37(26-34)36-23-32(11-14-40(36)62-20-17-49)24-38(44(58)52-19-16-48)54-43(57)30(3)53-45(42)59/h10-15,22-23,26,30,33,38-39,42H,5-9,17-21,24-25,27-28,49-51H2,1-4H3,(H,52,58)(H,53,59)(H,54,57)/t30-,33+,38-,39-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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 866.08 g/mol, XLogP of 2.63, 17 rotatable bonds, 6 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,4R)-4-(aminomethyl)-1-(4-hexyl-2-methylbenzoyl)pyrrolidine-2-carbonyl]-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 154030138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).