(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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-N-methyl-4-oxobutanamide

C50H62N8O8 — CID 158126476

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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-N-methyl-4-oxobutanamide (PubChem CID 158126476) has the molecular formula C50H62N8O8 and a molecular weight of 903.09 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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 158126476
• Molecular Formula: C50H62N8O8
• Molecular Weight: 903.09 g/mol
• Exact Mass: 902.47
• 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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-N-methyl-4-oxobutanamide
• SMILES: Cc1c(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)cnn(-c2ccc(C(C)(C)C)cc2)c1=O
• InChI: InChI=1S/C50H62N8O8/c1-30-24-43(61)46(57(6)49(64)34(17-19-52)28-42(60)39-29-55-58(48(63)31(39)2)36-13-11-35(12-14-36)50(3,4)5)33-10-16-45(66-23-21-54)38(27-33)37-25-32(9-15-44(37)65-22-20-53)26-40(56-47(30)62)41(59)8-7-18-51/h9-16,25,27,29-30,34,40,46H,7-8,17,19-24,26,28,52-54H2,1-6H3,(H,56,62)/t30-,34-,40+,46+/m1/s1
• InChIKey: KCQBYFBZUYFEGQ-ZQGCVYNQSA-N
• XLogP: 4.43
• TPSA: 255.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.09
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-N-methyl-4-oxobutanamide (CID 158126476) 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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-N-methyl-4-oxobutanamide is Cc1c(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)cnn(-c2ccc(C(C)(C)C)cc2)c1=O.

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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-N-methyl-4-oxobutanamide?

The InChIKey is KCQBYFBZUYFEGQ-ZQGCVYNQSA-N. The full InChI is InChI=1S/C50H62N8O8/c1-30-24-43(61)46(57(6)49(64)34(17-19-52)28-42(60)39-29-55-58(48(63)31(39)2)36-13-11-35(12-14-36)50(3,4)5)33-10-16-45(66-23-21-54)38(27-33)37-25-32(9-15-44(37)65-22-20-53)26-40(56-47(30)62)41(59)8-7-18-51/h9-16,25,27,29-30,34,40,46H,7-8,17,19-24,26,28,52-54H2,1-6H3,(H,56,62)/t30-,34-,40+,46+/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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-N-methyl-4-oxobutanamide has a molecular weight of 903.09 g/mol, XLogP of 4.43, 17 rotatable bonds, 4 hydrogen bond donors, and 14 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-[1-(4-tert-butylphenyl)-5-methyl-6-oxopyridazin-4-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 158126476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).