(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C50H69N11O4 — CID 146609585

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 146609585) has the molecular formula C50H69N11O4 and a molecular weight of 888.17 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 146609585
• Molecular Formula: C50H69N11O4
• Molecular Weight: 888.17 g/mol
• Exact Mass: 887.55
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(C)(C)c1cc(-c2ccc(C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C50H69N11O4/c1-49(2,3)37-28-36(29-38(30-37)50(4,5)6)35-22-18-32(19-23-35)27-42(46(65)59-40(43(52)62)14-10-24-57-47(53)54)61-45(64)41(15-11-25-58-48(55)56)60-44(63)39(51)26-31-16-20-34(21-17-31)33-12-8-7-9-13-33/h7-9,12-13,16-23,28-30,39-42H,10-11,14-15,24-27,51H2,1-6H3,(H2,52,62)(H,59,65)(H,60,63)(H,61,64)(H4,53,54,57)(H4,55,56,58)/t39-,40-,41-,42-/m0/s1
• InChIKey: CMLXHIUDSHSJLV-IWWWZYECSA-N
• XLogP: 3.78
• TPSA: 285.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.17
LogP ≤ 5	3.78
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 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 146609585) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CC(C)(C)c1cc(-c2ccc(C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is CMLXHIUDSHSJLV-IWWWZYECSA-N. The full InChI is InChI=1S/C50H69N11O4/c1-49(2,3)37-28-36(29-38(30-37)50(4,5)6)35-22-18-32(19-23-35)27-42(46(65)59-40(43(52)62)14-10-24-57-47(53)54)61-45(64)41(15-11-25-58-48(55)56)60-44(63)39(51)26-31-16-20-34(21-17-31)33-12-8-7-9-13-33/h7-9,12-13,16-23,28-30,39-42H,10-11,14-15,24-27,51H2,1-6H3,(H2,52,62)(H,59,65)(H,60,63)(H,61,64)(H4,53,54,57)(H4,55,56,58)/t39-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 888.17 g/mol, XLogP of 3.78, 21 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-[4-(3,5-ditert-butylphenyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 146609585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).