(4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide

C48H63N7O7 — CID 158166821

About (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide

(4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 158166821) has the molecular formula C48H63N7O7 and a molecular weight of 850.07 g/mol. Its IUPAC name is (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 158166821
• Molecular Formula: C48H63N7O7
• Molecular Weight: 850.07 g/mol
• Exact Mass: 849.48
• IUPAC Name: (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide
• SMILES: CCCCCCc1ccc(C(=O)N2C[C@H](N)CC2C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C48H63N7O7/c1-5-6-7-8-10-32-12-15-36(30(2)23-32)47(59)55-29-35(52)28-40(55)48(60)54(4)45-34-14-17-44(62-22-20-51)38(27-34)37-25-33(13-16-43(37)61-21-19-50)26-39(41(56)11-9-18-49)53-46(58)31(3)24-42(45)57/h12-17,23,25,27,31,35,39-40,45H,5-11,19-22,24,26,28-29,50-52H2,1-4H3,(H,53,58)/t31-,35-,39+,40?,45+/m1/s1
• InChIKey: LQGDFUNXDVMGQP-YMUUIPBVSA-N
• XLogP: 4.71
• TPSA: 224.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.07
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide (CID 158166821) is (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide is CCCCCCc1ccc(C(=O)N2C[C@H](N)CC2C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide?

The InChIKey is LQGDFUNXDVMGQP-YMUUIPBVSA-N. The full InChI is InChI=1S/C48H63N7O7/c1-5-6-7-8-10-32-12-15-36(30(2)23-32)47(59)55-29-35(52)28-40(55)48(60)54(4)45-34-14-17-44(62-22-20-51)38(27-34)37-25-33(13-16-43(37)61-21-19-50)26-39(41(56)11-9-18-49)53-46(58)31(3)24-42(45)57/h12-17,23,25,27,31,35,39-40,45H,5-11,19-22,24,26,28-29,50-52H2,1-4H3,(H,53,58)/t31-,35-,39+,40?,45+/m1/s1.

What are the key properties of (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide?

(4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 850.07 g/mol, XLogP of 4.71, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-1-(4-hexyl-2-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158166821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).