N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide

C45H69N13O4S2 — CID 121371677

About N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide

N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide (PubChem CID 121371677) has the molecular formula C45H69N13O4S2 and a molecular weight of 920.27 g/mol. Its IUPAC name is N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide
• PubChem CID: 121371677
• Molecular Formula: C45H69N13O4S2
• Molecular Weight: 920.27 g/mol
• Exact Mass: 919.50
• IUPAC Name: N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide
• SMILES: CC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CCCN=C(N)N)c3SCCN)c2)c(SCCN)c(NC(=O)[C@@H](N)CCCN=C(N)N)c1
• InChI: InChI=1S/C45H69N13O4S2/c1-44(2,3)29-21-28(37(63-18-14-46)33(23-29)57-40(61)31(48)12-8-16-54-42(50)51)22-36(59)26-10-7-11-27(20-26)39(60)56-34-24-30(45(4,5)6)25-35(38(34)64-19-15-47)58-41(62)32(49)13-9-17-55-43(52)53/h7,10-11,20-21,23-25,31-32H,8-9,12-19,22,46-49H2,1-6H3,(H,56,60)(H,57,61)(H,58,62)(H4,50,51,54)(H4,52,53,55)/t31-,32-/m0/s1
• InChIKey: JXNANFNNFNPKOB-ACHIHNKUSA-N
• XLogP: 3.70
• TPSA: 337.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.27
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide?

The IUPAC name of N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide (CID 121371677) is N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide.

What is the SMILES notation for N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide?

The canonical SMILES for N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide is CC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CCCN=C(N)N)c3SCCN)c2)c(SCCN)c(NC(=O)[C@@H](N)CCCN=C(N)N)c1.

What is the InChIKey of N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide?

The InChIKey is JXNANFNNFNPKOB-ACHIHNKUSA-N. The full InChI is InChI=1S/C45H69N13O4S2/c1-44(2,3)29-21-28(37(63-18-14-46)33(23-29)57-40(61)31(48)12-8-16-54-42(50)51)22-36(59)26-10-7-11-27(20-26)39(60)56-34-24-30(45(4,5)6)25-35(38(34)64-19-15-47)58-41(62)32(49)13-9-17-55-43(52)53/h7,10-11,20-21,23-25,31-32H,8-9,12-19,22,46-49H2,1-6H3,(H,56,60)(H,57,61)(H,58,62)(H4,50,51,54)(H4,52,53,55)/t31-,32-/m0/s1.

What are the key properties of N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide?

N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide has a molecular weight of 920.27 g/mol, XLogP of 3.70, 23 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide is sourced from PubChem (CID 121371677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).