(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

C46H70N14O8 — CID 118708122

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (PubChem CID 118708122) has the molecular formula C46H70N14O8 and a molecular weight of 947.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
• PubChem CID: 118708122
• Molecular Formula: C46H70N14O8
• Molecular Weight: 947.16 g/mol
• Exact Mass: 946.55
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
• SMILES: CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C46H70N14O8/c1-28(2)26-35(55-38(62)22-20-30-14-7-4-8-15-30)42(66)56-32(21-19-29-12-5-3-6-13-29)41(65)58-33(17-10-24-54-46(51)52)44(68)60-25-11-18-36(60)43(67)57-31(16-9-23-53-45(49)50)40(64)59-34(39(48)63)27-37(47)61/h3-8,12-15,28,31-36H,9-11,16-27H2,1-2H3,(H2,47,61)(H2,48,63)(H,55,62)(H,56,66)(H,57,67)(H,58,65)(H,59,64)(H4,49,50,53)(H4,51,52,54)/t31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: MAFPWOOZWXJKKF-NGTAMTFRSA-N
• XLogP: -1.82
• TPSA: 380.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.16
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	11
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)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (CID 118708122) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

The InChIKey is MAFPWOOZWXJKKF-NGTAMTFRSA-N. The full InChI is InChI=1S/C46H70N14O8/c1-28(2)26-35(55-38(62)22-20-30-14-7-4-8-15-30)42(66)56-32(21-19-29-12-5-3-6-13-29)41(65)58-33(17-10-24-54-46(51)52)44(68)60-25-11-18-36(60)43(67)57-31(16-9-23-53-45(49)50)40(64)59-34(39(48)63)27-37(47)61/h3-8,12-15,28,31-36H,9-11,16-27H2,1-2H3,(H2,47,61)(H2,48,63)(H,55,62)(H,56,66)(H,57,67)(H,58,65)(H,59,64)(H4,49,50,53)(H4,51,52,54)/t31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide has a molecular weight of 947.16 g/mol, XLogP of -1.82, 29 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is sourced from PubChem (CID 118708122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).