(8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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

C34H39N5O8 — CID 145310560

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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 145310560) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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: 145310560
• Molecular Formula: C34H39N5O8
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.28
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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: Cc1ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc3ccc(O)c(c3)-c3cc2ccc3O)c(C)c1
• InChI: InChI=1S/C34H39N5O8/c1-17-5-8-22(18(2)13-17)31(43)37-25(11-12-35)33(45)39(4)29-21-7-10-28(41)24(16-21)23-14-20(6-9-27(23)40)15-26(34(46)47)38-30(42)19(3)36-32(29)44/h5-10,13-14,16,19,25-26,29,40-41H,11-12,15,35H2,1-4H3,(H,36,44)(H,37,43)(H,38,42)(H,46,47)/t19-,25-,26-,29-/m0/s1
• InChIKey: LEOVLKUSNBFEAE-QVICYHPESA-N
• XLogP: 1.66
• TPSA: 211.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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 145310560) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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 Cc1ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc3ccc(O)c(c3)-c3cc2ccc3O)c(C)c1.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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 LEOVLKUSNBFEAE-QVICYHPESA-N. The full InChI is InChI=1S/C34H39N5O8/c1-17-5-8-22(18(2)13-17)31(43)37-25(11-12-35)33(45)39(4)29-21-7-10-28(41)24(16-21)23-14-20(6-9-27(23)40)15-26(34(46)47)38-30(42)19(3)36-32(29)44/h5-10,13-14,16,19,25-26,29,40-41H,11-12,15,35H2,1-4H3,(H,36,44)(H,37,43)(H,38,42)(H,46,47)/t19-,25-,26-,29-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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 645.71 g/mol, XLogP of 1.66, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[(2,4-dimethylbenzoyl)amino]butanoyl]-methylamino]-3,18-dihydroxy-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 145310560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).