(8S,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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

C49H61N11O8 — CID 156560778

About (8S,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 156560778) has the molecular formula C49H61N11O8 and a molecular weight of 932.10 g/mol. Its IUPAC name is (8S,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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: 156560778
• Molecular Formula: C49H61N11O8
• Molecular Weight: 932.10 g/mol
• Exact Mass: 931.47
• IUPAC Name: (8S,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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
• SMILES: Cc1nc(-c2ccc3c(c2)OCCC3(C)C)nc(C)c1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)NC(C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C49H61N11O8/c1-27-41(28(2)56-43(55-27)32-8-10-35-40(26-32)66-20-14-49(35,4)5)46(63)58-36(13-15-50)48(65)60(6)42-31-9-12-39(68-22-18-53)34(25-31)33-23-30(7-11-38(33)67-21-17-52)24-37(45(62)54-19-16-51)59-44(61)29(3)57-47(42)64/h7-12,23,25-26,29,36-37,42H,13-15,17-22,24,50,52-53H2,1-6H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t29?,36-,37-,42-/m0/s1
• InChIKey: KQNOYAOXZAWPOU-XWTPCOMSSA-N
• XLogP: 1.99
• TPSA: 292.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.10
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 156560778) is (8S,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 Cc1nc(-c2ccc3c(c2)OCCC3(C)C)nc(C)c1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)NC(C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 KQNOYAOXZAWPOU-XWTPCOMSSA-N. The full InChI is InChI=1S/C49H61N11O8/c1-27-41(28(2)56-43(55-27)32-8-10-35-40(26-32)66-20-14-49(35,4)5)46(63)58-36(13-15-50)48(65)60(6)42-31-9-12-39(68-22-18-53)34(25-31)33-23-30(7-11-38(33)67-21-17-52)24-37(45(62)54-19-16-51)59-44(61)29(3)57-47(42)64/h7-12,23,25-26,29,36-37,42H,13-15,17-22,24,50,52-53H2,1-6H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t29?,36-,37-,42-/m0/s1.

What are the key properties of (8S,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 932.10 g/mol, XLogP of 1.99, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,14S)-14-[[(2S)-4-amino-2-[[2-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-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 156560778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).