butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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

C47H58N6O9 — CID 144633231

About butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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

butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 144633231) has the molecular formula C47H58N6O9 and a molecular weight of 851.01 g/mol. Its IUPAC name is butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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: butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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: 144633231
• Molecular Formula: C47H58N6O9
• Molecular Weight: 851.01 g/mol
• Exact Mass: 850.43
• IUPAC Name: butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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: CCCCN.CCCCc1ccc(-c2ccc(C(=O)NCC(C)C(=O)NCC(=O)N(C)C3C(=O)NCC(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
• InChI: InChI=1S/C43H47N5O9.C4H11N/c1-4-5-6-26-7-10-28(11-8-26)29-12-14-30(15-13-29)41(54)44-22-25(2)40(53)46-24-38(52)48(3)39-31-16-18-36(50)33(21-31)32-19-27(9-17-35(32)49)20-34(43(56)57)47-37(51)23-45-42(39)55;1-2-3-4-5/h7-19,21,25,34,39,49-50H,4-6,20,22-24H2,1-3H3,(H,44,54)(H,45,55)(H,46,53)(H,47,51)(H,56,57);2-5H2,1H3/t25?,34-,39?;/m0./s1
• InChIKey: IABZELOZJOJTEY-YHTROTDJSA-N
• XLogP: 4.44
• TPSA: 240.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 144633231) is butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 CCCCN.CCCCc1ccc(-c2ccc(C(=O)NCC(C)C(=O)NCC(=O)N(C)C3C(=O)NCC(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.

What is the InChIKey of butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 IABZELOZJOJTEY-YHTROTDJSA-N. The full InChI is InChI=1S/C43H47N5O9.C4H11N/c1-4-5-6-26-7-10-28(11-8-26)29-12-14-30(15-13-29)41(54)44-22-25(2)40(53)46-24-38(52)48(3)39-31-16-18-36(50)33(21-31)32-19-27(9-17-35(32)49)20-34(43(56)57)47-37(51)23-45-42(39)55;1-2-3-4-5/h7-19,21,25,34,39,49-50H,4-6,20,22-24H2,1-3H3,(H,44,54)(H,45,55)(H,46,53)(H,47,51)(H,56,57);2-5H2,1H3/t25?,34-,39?;/m0./s1.

What are the key properties of butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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?

butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 851.01 g/mol, XLogP of 4.44, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-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 144633231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).