(8S,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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

C50H63N11O7 — CID 171470846

About (8S,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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 171470846) has the molecular formula C50H63N11O7 and a molecular weight of 930.12 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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: 171470846
• Molecular Formula: C50H63N11O7
• Molecular Weight: 930.12 g/mol
• Exact Mass: 929.49
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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(-c2ccc(C3CCCCC3)cc2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C50H63N11O7/c1-29-43(30(2)57-45(56-29)35-13-11-34(12-14-35)33-8-6-5-7-9-33)48(64)59-39(18-19-51)50(66)61(4)44-36-15-17-42(68-25-22-54)38(28-36)37-26-32(10-16-41(37)67-24-21-53)27-40(47(63)55-23-20-52)60-46(62)31(3)58-49(44)65/h10-17,26,28,31,33,39-40,44H,5-9,18-19,21-25,27,51,53-54H2,1-4H3,(H,55,63)(H,58,65)(H,59,64)(H,60,62)/t31-,39?,40-,44-/m0/s1
• InChIKey: DDIPCFCUWSYWMW-XTKRIHIESA-N
• XLogP: 2.98
• TPSA: 282.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.12
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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 171470846) is (8S,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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(-c2ccc(C3CCCCC3)cc2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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 DDIPCFCUWSYWMW-XTKRIHIESA-N. The full InChI is InChI=1S/C50H63N11O7/c1-29-43(30(2)57-45(56-29)35-13-11-34(12-14-35)33-8-6-5-7-9-33)48(64)59-39(18-19-51)50(66)61(4)44-36-15-17-42(68-25-22-54)38(28-36)37-26-32(10-16-41(37)67-24-21-53)27-40(47(63)55-23-20-52)60-46(62)31(3)58-49(44)65/h10-17,26,28,31,33,39-40,44H,5-9,18-19,21-25,27,51,53-54H2,1-4H3,(H,55,63)(H,58,65)(H,59,64)(H,60,62)/t31-,39?,40-,44-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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 930.12 g/mol, XLogP of 2.98, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[2-(4-cyclohexylphenyl)-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 171470846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).