N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide

C48H64N10O9 — CID 170441045

About N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide

N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide (PubChem CID 170441045) has the molecular formula C48H64N10O9 and a molecular weight of 925.10 g/mol. Its IUPAC name is N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide
• PubChem CID: 170441045
• Molecular Formula: C48H64N10O9
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.49
• IUPAC Name: N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide
• SMILES: CC(=O)C1Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc(cc(OCCCN)c2O)C(N(C)C(=O)[C@H](CCN)NC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2N)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C48H64N10O9/c1-25-39(42(52)57-43(53-25)29-10-12-31(13-11-29)48(4,5)6)45(63)55-35(15-17-50)47(65)58(7)40-30-21-34(41(61)38(22-30)66-18-8-16-49)33-19-28(9-14-37(33)67-24-32(60)23-51)20-36(27(3)59)56-44(62)26(2)54-46(40)64/h9-14,19,21-22,26,32,35-36,40,60-61H,8,15-18,20,23-24,49-51H2,1-7H3,(H,54,64)(H,55,63)(H,56,62)(H2,52,53,57)/t26-,32+,35-,36?,40?/m0/s1
• InChIKey: SUHBAKJEFADMQE-QSXLYYMBSA-N
• XLogP: 1.91
• TPSA: 313.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.10
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide (CID 170441045) is N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide is CC(=O)C1Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc(cc(OCCCN)c2O)C(N(C)C(=O)[C@H](CCN)NC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2N)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide?

The InChIKey is SUHBAKJEFADMQE-QSXLYYMBSA-N. The full InChI is InChI=1S/C48H64N10O9/c1-25-39(42(52)57-43(53-25)29-10-12-31(13-11-29)48(4,5)6)45(63)55-35(15-17-50)47(65)58(7)40-30-21-34(41(61)38(22-30)66-18-8-16-49)33-19-28(9-14-37(33)67-24-32(60)23-51)20-36(27(3)59)56-44(62)26(2)54-46(40)64/h9-14,19,21-22,26,32,35-36,40,60-61H,8,15-18,20,23-24,49-51H2,1-7H3,(H,54,64)(H,55,63)(H,56,62)(H2,52,53,57)/t26-,32+,35-,36?,40?/m0/s1.

What are the key properties of N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide?

N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide has a molecular weight of 925.10 g/mol, XLogP of 1.91, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(10S)-13-acetyl-18-[(2R)-3-amino-2-hydroxypropoxy]-4-(3-aminopropoxy)-3-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-amino-1-oxobutan-2-yl]-4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 170441045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).