(2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide

C49H64N6O7 — CID 161338938

About (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide

(2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide (PubChem CID 161338938) has the molecular formula C49H64N6O7 and a molecular weight of 849.09 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide
• PubChem CID: 161338938
• Molecular Formula: C49H64N6O7
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.48
• IUPAC Name: (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide
• SMILES: CCCCCc1ccc(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)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C2CC2)c1
• InChI: InChI=1S/C49H64N6O7/c1-4-5-6-8-32-10-15-37(38(26-32)34-12-13-34)43(57)30-36(18-20-51)49(60)55(3)47-35-14-17-46(62-24-22-53)40(29-35)39-27-33(11-16-45(39)61-23-21-52)28-41(42(56)9-7-19-50)54-48(59)31(2)25-44(47)58/h10-11,14-17,26-27,29,31,34,36,41,47H,4-9,12-13,18,20-25,28,30,51-53H2,1-3H3,(H,54,59)/t31-,36-,41+,47+/m1/s1
• InChIKey: YJPBBQNZFOSVAD-IEUQAFJYSA-N
• XLogP: 5.89
• TPSA: 220.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.09
LogP ≤ 5	5.89
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 (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide?

The IUPAC name of (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide (CID 161338938) is (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide?

The canonical SMILES for (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide is CCCCCc1ccc(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)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C2CC2)c1.

What is the InChIKey of (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide?

The InChIKey is YJPBBQNZFOSVAD-IEUQAFJYSA-N. The full InChI is InChI=1S/C49H64N6O7/c1-4-5-6-8-32-10-15-37(38(26-32)34-12-13-34)43(57)30-36(18-20-51)49(60)55(3)47-35-14-17-46(62-24-22-53)40(29-35)39-27-33(11-16-45(39)61-23-21-52)28-41(42(56)9-7-19-50)54-48(59)31(2)25-44(47)58/h10-11,14-17,26-27,29,31,34,36,41,47H,4-9,12-13,18,20-25,28,30,51-53H2,1-3H3,(H,54,59)/t31-,36-,41+,47+/m1/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide?

(2R)-2-(2-aminoethyl)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide has a molecular weight of 849.09 g/mol, XLogP of 5.89, 21 rotatable bonds, 4 hydrogen bond donors, and 11 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)-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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 161338938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).