(8S,11S,14S)-3,18-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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

C49H64N12O9S — CID 171470757

About (8S,11S,14S)-3,18-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 171470757) has the molecular formula C49H64N12O9S and a molecular weight of 997.19 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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: 171470757
• Molecular Formula: C49H64N12O9S
• Molecular Weight: 997.19 g/mol
• Exact Mass: 996.46
• IUPAC Name: (8S,11S,14S)-3,18-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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: Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NC(CNS(N)(=O)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCCN)c(c2)-c2cc1ccc2OCCCN
• InChI: InChI=1S/C49H64N12O9S/c1-28-41(29(2)57-43(56-28)32-11-14-34(15-12-32)49(4,5)6)46(64)60-38(27-55-71(53,67)68)48(66)61(7)42-33-13-17-40(70-23-9-19-51)36(26-33)35-24-31(10-16-39(35)69-22-8-18-50)25-37(45(63)54-21-20-52)59-44(62)30(3)58-47(42)65/h10-17,24,26,30,37-38,42,55H,8-9,18-19,21-23,25,27,50-51H2,1-7H3,(H,54,63)(H,58,65)(H,59,62)(H,60,64)(H2,53,67,68)/t30-,37-,38?,42-/m0/s1
• InChIKey: GJYNEPQNKQAEKM-OULKEMBJSA-N
• XLogP: 1.46
• TPSA: 328.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.19
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 171470757) is (8S,11S,14S)-3,18-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NC(CNS(N)(=O)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCCN)c(c2)-c2cc1ccc2OCCCN.

What is the InChIKey of (8S,11S,14S)-3,18-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 GJYNEPQNKQAEKM-OULKEMBJSA-N. The full InChI is InChI=1S/C49H64N12O9S/c1-28-41(29(2)57-43(56-28)32-11-14-34(15-12-32)49(4,5)6)46(64)60-38(27-55-71(53,67)68)48(66)61(7)42-33-13-17-40(70-23-9-19-51)36(26-33)35-24-31(10-16-39(35)69-22-8-18-50)25-37(45(63)54-21-20-52)59-44(62)30(3)58-47(42)65/h10-17,24,26,30,37-38,42,55H,8-9,18-19,21-23,25,27,50-51H2,1-7H3,(H,54,63)(H,58,65)(H,59,62)(H,60,64)(H2,53,67,68)/t30-,37-,38?,42-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 997.19 g/mol, XLogP of 1.46, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 171470757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).