butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane

C51H74ClN5O7 — CID 144964559

About butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane

butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane (PubChem CID 144964559) has the molecular formula C51H74ClN5O7 and a molecular weight of 904.63 g/mol. Its IUPAC name is butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane.

Molecular Properties

• Compound Name: butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane
• PubChem CID: 144964559
• Molecular Formula: C51H74ClN5O7
• Molecular Weight: 904.63 g/mol
• Exact Mass: 903.53
• IUPAC Name: butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane
• SMILES: CC.CC.CC.CC.CC/C=C(\CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)N(C)C1C(=O)NCC(=O)NC(C(=O)O)Cc2cc(C)c(O)c(c2)-c2cc1ccc2O.CCCCN
• InChI: InChI=1S/C39H39ClN4O7.C4H11N.4C2H6/c1-4-5-29(20-41-37(48)26-8-6-24(7-9-26)25-10-13-28(40)14-11-25)44(3)35-27-12-15-33(45)30(19-27)31-17-23(16-22(2)36(31)47)18-32(39(50)51)43-34(46)21-42-38(35)49;1-2-3-4-5;4*1-2/h5-17,19,32,35,45,47H,4,18,20-21H2,1-3H3,(H,41,48)(H,42,49)(H,43,46)(H,50,51);2-5H2,1H3;4*1-2H3/b29-5+
• InChIKey: GCUCUMFPMKCLKY-GKAIEPFMSA-N
• XLogP: 10.18
• TPSA: 194.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.63
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane?

The IUPAC name of butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane (CID 144964559) is butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane.

What is the SMILES notation for butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane?

The canonical SMILES for butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane is CC.CC.CC.CC.CC/C=C(\CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)N(C)C1C(=O)NCC(=O)NC(C(=O)O)Cc2cc(C)c(O)c(c2)-c2cc1ccc2O.CCCCN.

What is the InChIKey of butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane?

The InChIKey is GCUCUMFPMKCLKY-GKAIEPFMSA-N. The full InChI is InChI=1S/C39H39ClN4O7.C4H11N.4C2H6/c1-4-5-29(20-41-37(48)26-8-6-24(7-9-26)25-10-13-28(40)14-11-25)44(3)35-27-12-15-33(45)30(19-27)31-17-23(16-22(2)36(31)47)18-32(39(50)51)43-34(46)21-42-38(35)49;1-2-3-4-5;4*1-2/h5-17,19,32,35,45,47H,4,18,20-21H2,1-3H3,(H,41,48)(H,42,49)(H,43,46)(H,50,51);2-5H2,1H3;4*1-2H3/b29-5+;;;;;.

What are the key properties of butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane?

butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane has a molecular weight of 904.63 g/mol, XLogP of 10.18, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;14-[[(E)-1-[[4-(4-chlorophenyl)benzoyl]amino]pent-2-en-2-yl]-methylamino]-3,18-dihydroxy-4-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;ethane is sourced from PubChem (CID 144964559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).