(2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide

C43H64N10O6 — CID 42624511

About (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide

(2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide (PubChem CID 42624511) has the molecular formula C43H64N10O6 and a molecular weight of 817.05 g/mol. Its IUPAC name is (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide
• PubChem CID: 42624511
• Molecular Formula: C43H64N10O6
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.50
• IUPAC Name: (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide
• SMILES: NC(=O)C[C@H](NC(=O)Cc1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)NCCCCCNCCCNCCCNC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C43H64N10O6/c44-36(17-10-25-52-43(46)47)41(56)50-26-12-23-49-22-11-21-48-20-8-3-9-24-51-42(57)37(29-39(45)54)53-40(55)27-34-18-19-35(58-30-32-13-4-1-5-14-32)28-38(34)59-31-33-15-6-2-7-16-33/h1-2,4-7,13-16,18-19,28,36-37,48-49H,3,8-12,17,20-27,29-31,44H2,(H2,45,54)(H,50,56)(H,51,57)(H,53,55)(H4,46,47,52)/t36-,37-/m0/s1
• InChIKey: LQCUPBFLBNQABE-BCRBLDSWSA-N
• XLogP: 1.49
• TPSA: 263.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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 (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide?

The IUPAC name of (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide (CID 42624511) is (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide is NC(=O)C[C@H](NC(=O)Cc1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)NCCCCCNCCCNCCCNC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide?

The InChIKey is LQCUPBFLBNQABE-BCRBLDSWSA-N. The full InChI is InChI=1S/C43H64N10O6/c44-36(17-10-25-52-43(46)47)41(56)50-26-12-23-49-22-11-21-48-20-8-3-9-24-51-42(57)37(29-39(45)54)53-40(55)27-34-18-19-35(58-30-32-13-4-1-5-14-32)28-38(34)59-31-33-15-6-2-7-16-33/h1-2,4-7,13-16,18-19,28,36-37,48-49H,3,8-12,17,20-27,29-31,44H2,(H2,45,54)(H,50,56)(H,51,57)(H,53,55)(H4,46,47,52)/t36-,37-/m0/s1.

What are the key properties of (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide?

(2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide has a molecular weight of 817.05 g/mol, XLogP of 1.49, 31 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-[2,4-bis(phenylmethoxy)phenyl]acetyl]amino]butanediamide is sourced from PubChem (CID 42624511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).