(4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride

C45H75ClN17O7- — CID 53313081

About (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride

(4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride (PubChem CID 53313081) has the molecular formula C45H75ClN17O7- and a molecular weight of 1001.66 g/mol. Its IUPAC name is (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride.

Molecular Properties

• Compound Name: (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride
• PubChem CID: 53313081
• Molecular Formula: C45H75ClN17O7-
• Molecular Weight: 1001.66 g/mol
• Exact Mass: 1000.57
• IUPAC Name: (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1.[Cl-]
• InChI: InChI=1S/C45H75N17O7.ClH/c1-6-23-67-25-27-69-28-26-68-24-14-49-43-50-44(59-19-15-57(16-20-59)41(65)37(10-8-9-13-46)61-30-35(53-55-61)34(47)29-32(3)4)52-45(51-43)60-21-17-58(18-22-60)42(66)38(11-12-39(63)64)62-31-36(54-56-62)40(48)33(5)7-2;/h1,30-34,37-38,40H,7-29,46-48H2,2-5H3,(H,63,64)(H,49,50,51,52);1H/p-1/t33-,34?,37+,38+,40?;/m1./s1
• InChIKey: NEGABYRVGUTDNU-KTXDHVBVSA-M
• XLogP: -1.98
• TPSA: 302.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.66
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride?

The IUPAC name of (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride (CID 53313081) is (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride.

What is the SMILES notation for (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride?

The canonical SMILES for (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1.[Cl-].

What is the InChIKey of (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride?

The InChIKey is NEGABYRVGUTDNU-KTXDHVBVSA-M. The full InChI is InChI=1S/C45H75N17O7.ClH/c1-6-23-67-25-27-69-28-26-68-24-14-49-43-50-44(59-19-15-57(16-20-59)41(65)37(10-8-9-13-46)61-30-35(53-55-61)34(47)29-32(3)4)52-45(51-43)60-21-17-58(18-22-60)42(66)38(11-12-39(63)64)62-31-36(54-56-62)40(48)33(5)7-2;/h1,30-34,37-38,40H,7-29,46-48H2,2-5H3,(H,63,64)(H,49,50,51,52);1H/p-1/t33-,34?,37+,38+,40?;/m1./s1.

What are the key properties of (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride?

(4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride has a molecular weight of 1001.66 g/mol, XLogP of -1.98, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride is sourced from PubChem (CID 53313081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).