(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C46H57N7O8 — CID 118531910

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 118531910) has the molecular formula C46H57N7O8 and a molecular weight of 836.00 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 118531910
• Molecular Formula: C46H57N7O8
• Molecular Weight: 836.00 g/mol
• Exact Mass: 835.43
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1
• InChI: InChI=1S/C46H57N7O8/c1-4-5-6-29-7-10-31(11-8-29)32-12-14-33(15-13-32)43(55)51-37(19-20-47)45(57)53(3)41-34-16-18-40(61-24-22-49)36(27-34)35-25-30(9-17-39(35)60-23-21-48)26-38(46(58)59)52-42(54)28(2)50-44(41)56/h7-18,25,27-28,37-38,41H,4-6,19-24,26,47-49H2,1-3H3,(H,50,56)(H,51,55)(H,52,54)(H,58,59)/t28-,37-,38-,41-/m0/s1
• InChIKey: PBPDWVIBAQVEFF-CGFUBGTCSA-N
• XLogP: 3.32
• TPSA: 241.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.00
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 118531910) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is PBPDWVIBAQVEFF-CGFUBGTCSA-N. The full InChI is InChI=1S/C46H57N7O8/c1-4-5-6-29-7-10-31(11-8-29)32-12-14-33(15-13-32)43(55)51-37(19-20-47)45(57)53(3)41-34-16-18-40(61-24-22-49)36(27-34)35-25-30(9-17-39(35)60-23-21-48)26-38(46(58)59)52-42(54)28(2)50-44(41)56/h7-18,25,27-28,37-38,41H,4-6,19-24,26,47-49H2,1-3H3,(H,50,56)(H,51,55)(H,52,54)(H,58,59)/t28-,37-,38-,41-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 836.00 g/mol, XLogP of 3.32, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 118531910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).