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

C31H51N11O6 — CID 11262416

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

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 11262416) has the molecular formula C31H51N11O6 and a molecular weight of 673.82 g/mol. Its IUPAC name is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 11262416
• Molecular Formula: C31H51N11O6
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.40
• IUPAC Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate
• SMILES: NC(N)=NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C31H51N11O6/c32-29(33)38-18-8-14-22(42-31(47)48-20-21-10-2-1-3-11-21)26(44)37-17-7-5-13-24-28(46)40-23(27(45)41-24)12-4-6-16-36-25(43)15-9-19-39-30(34)35/h1-3,10-11,22-24H,4-9,12-20H2,(H,36,43)(H,37,44)(H,40,46)(H,41,45)(H,42,47)(H4,32,33,38)(H4,34,35,39)/t22-,23-,24-/m0/s1
• InChIKey: JXUVCTUDBUXEQU-HJOGWXRNSA-N
• XLogP: -1.06
• TPSA: 283.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate (CID 11262416) is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate is NC(N)=NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc2ccccc2)NC1=O.

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

The InChIKey is JXUVCTUDBUXEQU-HJOGWXRNSA-N. The full InChI is InChI=1S/C31H51N11O6/c32-29(33)38-18-8-14-22(42-31(47)48-20-21-10-2-1-3-11-21)26(44)37-17-7-5-13-24-28(46)40-23(27(45)41-24)12-4-6-16-36-25(43)15-9-19-39-30(34)35/h1-3,10-11,22-24H,4-9,12-20H2,(H,36,43)(H,37,44)(H,40,46)(H,41,45)(H,42,47)(H4,32,33,38)(H4,34,35,39)/t22-,23-,24-/m0/s1.

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

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 673.82 g/mol, XLogP of -1.06, 22 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11262416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).