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

C35H59Cl5N10O7 — CID 173027379

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

(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride (PubChem CID 173027379) has the molecular formula C35H59Cl5N10O7 and a molecular weight of 909.18 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride
• PubChem CID: 173027379
• Molecular Formula: C35H59Cl5N10O7
• Molecular Weight: 909.18 g/mol
• Exact Mass: 906.30
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride
• SMILES: Cl.Cl.Cl.Cl.Cl.NCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1)C(=O)NCCN
• InChI: InChI=1S/C35H54N10O7.5ClH/c36-11-1-4-25(32(49)41-15-14-39)43-33(50)27(6-3-13-38)44-35(52)28-19-23-17-21(8-10-30(23)47)20-7-9-29(46)22(16-20)18-24(40)31(48)42-26(5-2-12-37)34(51)45-28;;;;;/h7-10,16-17,24-28,46-47H,1-6,11-15,18-19,36-40H2,(H,41,49)(H,42,48)(H,43,50)(H,44,52)(H,45,51);5*1H/t24-,25-,26-,27-,28-;;;;;/m0...../s1
• InChIKey: HACLHTJOYZBVMJ-MJESGLKJSA-N
• XLogP: -0.47
• TPSA: 316.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.18
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride (CID 173027379) is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride.

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

The canonical SMILES for (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride is Cl.Cl.Cl.Cl.Cl.NCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1)C(=O)NCCN.

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

The InChIKey is HACLHTJOYZBVMJ-MJESGLKJSA-N. The full InChI is InChI=1S/C35H54N10O7.5ClH/c36-11-1-4-25(32(49)41-15-14-39)43-33(50)27(6-3-13-38)44-35(52)28-19-23-17-21(8-10-30(23)47)20-7-9-29(46)22(16-20)18-24(40)31(48)42-26(5-2-12-37)34(51)45-28;;;;;/h7-10,16-17,24-28,46-47H,1-6,11-15,18-19,36-40H2,(H,41,49)(H,42,48)(H,43,50)(H,44,52)(H,45,51);5*1H/t24-,25-,26-,27-,28-;;;;;/m0...../s1.

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

(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride has a molecular weight of 909.18 g/mol, XLogP of -0.47, 16 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride is sourced from PubChem (CID 173027379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).