N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide

C30H49N11O5 — CID 11354224

About N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide

N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide (PubChem CID 11354224) has the molecular formula C30H49N11O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide
• PubChem CID: 11354224
• Molecular Formula: C30H49N11O5
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.39
• IUPAC Name: N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide
• SMILES: NC(N)=NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)c2ccccc2)NC1=O
• InChI: InChI=1S/C30H49N11O5/c31-29(32)37-18-8-14-21(39-25(43)20-10-2-1-3-11-20)26(44)36-17-7-5-13-23-28(46)40-22(27(45)41-23)12-4-6-16-35-24(42)15-9-19-38-30(33)34/h1-3,10-11,21-23H,4-9,12-19H2,(H,35,42)(H,36,44)(H,39,43)(H,40,46)(H,41,45)(H4,31,32,37)(H4,33,34,38)/t21-,22-,23-/m0/s1
• InChIKey: CJOQKLGIDKSJDA-VABKMULXSA-N
• XLogP: -1.55
• TPSA: 274.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide?

The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide (CID 11354224) is N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide is NC(N)=NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)c2ccccc2)NC1=O.

What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide?

The InChIKey is CJOQKLGIDKSJDA-VABKMULXSA-N. The full InChI is InChI=1S/C30H49N11O5/c31-29(32)37-18-8-14-21(39-25(43)20-10-2-1-3-11-20)26(44)36-17-7-5-13-23-28(46)40-22(27(45)41-23)12-4-6-16-35-24(42)15-9-19-38-30(33)34/h1-3,10-11,21-23H,4-9,12-19H2,(H,35,42)(H,36,44)(H,39,43)(H,40,46)(H,41,45)(H4,31,32,37)(H4,33,34,38)/t21-,22-,23-/m0/s1.

What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide?

N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide has a molecular weight of 643.79 g/mol, XLogP of -1.55, 21 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 11354224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).