(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide

C53H71N7O8 — CID 161485020

About (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide (PubChem CID 161485020) has the molecular formula C53H71N7O8 and a molecular weight of 934.19 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide
• PubChem CID: 161485020
• Molecular Formula: C53H71N7O8
• Molecular Weight: 934.19 g/mol
• Exact Mass: 933.54
• IUPAC Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide
• SMILES: CCCCCCCc1ccc(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)C3=NN=CC3)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C53H71N7O8/c1-6-7-8-9-10-11-36-12-15-40(33(2)26-36)45(61)32-39(18-20-54)53(66)60(5)50-38-14-17-49(68-25-22-56)42(31-38)41-29-37(13-16-48(41)67-24-21-55)30-44(58-52(65)35(4)28-47(50)63)46(62)27-34(3)51(64)43-19-23-57-59-43/h12-17,23,26,29,31,34-35,39,44,50H,6-11,18-22,24-25,27-28,30,32,54-56H2,1-5H3,(H,58,65)/t34-,35-,39-,44+,50+/m1/s1
• InChIKey: KLYBZLXCQCFDIL-FFXZZSGWSA-N
• XLogP: 6.22
• TPSA: 238.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.19
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide?

The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide (CID 161485020) is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide?

The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide is CCCCCCCc1ccc(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)C3=NN=CC3)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide?

The InChIKey is KLYBZLXCQCFDIL-FFXZZSGWSA-N. The full InChI is InChI=1S/C53H71N7O8/c1-6-7-8-9-10-11-36-12-15-40(33(2)26-36)45(61)32-39(18-20-54)53(66)60(5)50-38-14-17-49(68-25-22-56)42(31-38)41-29-37(13-16-48(41)67-24-21-55)30-44(58-52(65)35(4)28-47(50)63)46(62)27-34(3)51(64)43-19-23-57-59-43/h12-17,23,26,29,31,34-35,39,44,50H,6-11,18-22,24-25,27-28,30,32,54-56H2,1-5H3,(H,58,65)/t34-,35-,39-,44+,50+/m1/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide?

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide has a molecular weight of 934.19 g/mol, XLogP of 6.22, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 161485020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).