(Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride

C47H95Cl5N12O9 — CID 161365529

About (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride

(Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride (PubChem CID 161365529) has the molecular formula C47H95Cl5N12O9 and a molecular weight of 1149.62 g/mol. Its IUPAC name is (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride.

Molecular Properties

• Compound Name: (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride
• PubChem CID: 161365529
• Molecular Formula: C47H95Cl5N12O9
• Molecular Weight: 1149.62 g/mol
• Exact Mass: 1146.58
• IUPAC Name: (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride
• SMILES: CC/C=C\CCC(=O)NCCCCN(CCCNC(=O)CC/C=C\CC)C(=O)CN(CCCNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN.Cl.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C47H90N12O9.5ClH/c1-3-5-7-9-22-41(62)52-26-15-16-32-59(33-19-27-53-42(63)23-10-8-6-4-2)43(64)34-58(30-17-28-54-46(67)39(35-60)56-44(65)37(50)20-11-13-24-48)31-18-29-55-47(68)40(36-61)57-45(66)38(51)21-12-14-25-49;;;;;/h5-8,37-40,60-61H,3-4,9-36,48-51H2,1-2H3,(H,52,62)(H,53,63)(H,54,67)(H,55,68)(H,56,65)(H,57,66);5*1H/b7-5-,8-6-;;;;;/t37-,38-,39-,40-;;;;;/m0...../s1
• InChIKey: GKCHSTJRWBFRTB-YUXRGJMFSA-N
• XLogP: 1.00
• TPSA: 342.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.62
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride?

The IUPAC name of (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride (CID 161365529) is (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride.

What is the SMILES notation for (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride?

The canonical SMILES for (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride is CC/C=C\CCC(=O)NCCCCN(CCCNC(=O)CC/C=C\CC)C(=O)CN(CCCNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN.Cl.Cl.Cl.Cl.Cl.

What is the InChIKey of (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride?

The InChIKey is GKCHSTJRWBFRTB-YUXRGJMFSA-N. The full InChI is InChI=1S/C47H90N12O9.5ClH/c1-3-5-7-9-22-41(62)52-26-15-16-32-59(33-19-27-53-42(63)23-10-8-6-4-2)43(64)34-58(30-17-28-54-46(67)39(35-60)56-44(65)37(50)20-11-13-24-48)31-18-29-55-47(68)40(36-61)57-45(66)38(51)21-12-14-25-49;;;;;/h5-8,37-40,60-61H,3-4,9-36,48-51H2,1-2H3,(H,52,62)(H,53,63)(H,54,67)(H,55,68)(H,56,65)(H,57,66);5*1H/b7-5-,8-6-;;;;;/t37-,38-,39-,40-;;;;;/m0...../s1.

What are the key properties of (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride?

(Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride has a molecular weight of 1149.62 g/mol, XLogP of 1.00, 43 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride is sourced from PubChem (CID 161365529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).