(8S,11S,14S)-14-[[4-amino-2-[[2-[4-(2-cyanopropan-2-yl)phenyl]-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

C48H58N12O7 — CID 171470899

About (8S,11S,14S)-14-[[4-amino-2-[[2-[4-(2-cyanopropan-2-yl)phenyl]-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-(2-cyanopropan-2-yl)phenyl]-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 171470899) has the molecular formula C48H58N12O7 and a molecular weight of 915.07 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[2-[4-(2-cyanopropan-2-yl)phenyl]-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-(2-cyanopropan-2-yl)phenyl]-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: 171470899
• Molecular Formula: C48H58N12O7
• Molecular Weight: 915.07 g/mol
• Exact Mass: 914.46
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[2-[4-(2-cyanopropan-2-yl)phenyl]-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(C(C)(C)C#N)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/C48H58N12O7/c1-27-40(28(2)56-42(55-27)31-8-11-33(12-9-31)48(4,5)26-53)45(63)58-36(15-16-49)47(65)60(6)41-32-10-14-39(67-22-19-52)35(25-32)34-23-30(7-13-38(34)66-21-18-51)24-37(44(62)54-20-17-50)59-43(61)29(3)57-46(41)64/h7-14,23,25,29,36-37,41H,15-16,18-22,24,49,51-52H2,1-6H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t29-,36?,37-,41-/m0/s1
• InChIKey: AJHRTOQXJXQNDM-QHAJRFMPSA-N
• XLogP: 1.74
• TPSA: 306.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.07
LogP ≤ 5	1.74
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,11S,14S)-14-[[4-amino-2-[[2-[4-(2-cyanopropan-2-yl)phenyl]-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-(2-cyanopropan-2-yl)phenyl]-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 171470899) is (8S,11S,14S)-14-[[4-amino-2-[[2-[4-(2-cyanopropan-2-yl)phenyl]-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-(2-cyanopropan-2-yl)phenyl]-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-(2-cyanopropan-2-yl)phenyl]-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(C(C)(C)C#N)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-(2-cyanopropan-2-yl)phenyl]-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 AJHRTOQXJXQNDM-QHAJRFMPSA-N. The full InChI is InChI=1S/C48H58N12O7/c1-27-40(28(2)56-42(55-27)31-8-11-33(12-9-31)48(4,5)26-53)45(63)58-36(15-16-49)47(65)60(6)41-32-10-14-39(67-22-19-52)35(25-32)34-23-30(7-13-38(34)66-21-18-51)24-37(44(62)54-20-17-50)59-43(61)29(3)57-46(41)64/h7-14,23,25,29,36-37,41H,15-16,18-22,24,49,51-52H2,1-6H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t29-,36?,37-,41-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[2-[4-(2-cyanopropan-2-yl)phenyl]-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-(2-cyanopropan-2-yl)phenyl]-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 915.07 g/mol, XLogP of 1.74, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[2-[4-(2-cyanopropan-2-yl)phenyl]-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 171470899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).