(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C21H30N6O4 — CID 10369655

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 10369655) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 10369655
• Molecular Formula: C21H30N6O4
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.23
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
• InChI: InChI=1S/C21H30N6O4/c22-21(23)24-9-3-7-15(20(30)31)26-18(28)17-8-4-10-27(17)19(29)16-11-13-5-1-2-6-14(13)12-25-16/h1-2,5-6,15-17,25H,3-4,7-12H2,(H,26,28)(H,30,31)(H4,22,23,24)/t15-,16-,17-/m0/s1
• InChIKey: SUJIPEZCTCUCBH-ULQDDVLXSA-N
• XLogP: -0.69
• TPSA: 163.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 10369655) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is SUJIPEZCTCUCBH-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H30N6O4/c22-21(23)24-9-3-7-15(20(30)31)26-18(28)17-8-4-10-27(17)19(29)16-11-13-5-1-2-6-14(13)12-25-16/h1-2,5-6,15-17,25H,3-4,7-12H2,(H,26,28)(H,30,31)(H4,22,23,24)/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 430.51 g/mol, XLogP of -0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 10369655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).