(8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C37H58N10O7 — CID 59688232

About (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

(8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 59688232) has the molecular formula C37H58N10O7 and a molecular weight of 754.93 g/mol. Its IUPAC name is (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• PubChem CID: 59688232
• Molecular Formula: C37H58N10O7
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.45
• IUPAC Name: (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCCN)NC1=O
• InChI: InChI=1S/C37H58N10O7/c1-41-16-5-8-28-35(52)47-30(37(54)46-27(7-4-14-39)34(51)44-26(6-3-13-38)33(50)43-17-15-40)21-25-19-23(10-12-32(25)49)22-9-11-31(48)24(18-22)20-29(42-2)36(53)45-28/h9-12,18-19,26-30,41-42,48-49H,3-8,13-17,20-21,38-40H2,1-2H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: ZSPAGBBXLUDYGU-IIZANFQQSA-N
• XLogP: -2.06
• TPSA: 288.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 59688232) is (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCCN)NC1=O.

What is the InChIKey of (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The InChIKey is ZSPAGBBXLUDYGU-IIZANFQQSA-N. The full InChI is InChI=1S/C37H58N10O7/c1-41-16-5-8-28-35(52)47-30(37(54)46-27(7-4-14-39)34(51)44-26(6-3-13-38)33(50)43-17-15-40)21-25-19-23(10-12-32(25)49)22-9-11-31(48)24(18-22)20-29(42-2)36(53)45-28/h9-12,18-19,26-30,41-42,48-49H,3-8,13-17,20-21,38-40H2,1-2H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

(8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 754.93 g/mol, XLogP of -2.06, 18 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 59688232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).