(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid

C30H50N12O8 — CID 56953762

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid (PubChem CID 56953762) has the molecular formula C30H50N12O8 and a molecular weight of 706.81 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• PubChem CID: 56953762
• Molecular Formula: C30H50N12O8
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.39
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• SMILES: NC(=O)CC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C30H50N12O8/c31-18(11-13-23(32)44)24(45)39-19(8-4-14-37-29(33)34)25(46)40-20(12-10-17-6-2-1-3-7-17)26(47)42-22(16-43)27(48)41-21(28(49)50)9-5-15-38-30(35)36/h1-3,6-7,18-22,43H,4-5,8-16,31H2,(H2,32,44)(H,39,45)(H,40,46)(H,41,48)(H,42,47)(H,49,50)(H4,33,34,37)(H4,35,36,38)/t18-,19-,20-,21-,22-/m0/s1
• InChIKey: QCWLJIPBYVSVMU-YFNVTMOMSA-N
• XLogP: -4.66
• TPSA: 371.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	12
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)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid (CID 56953762) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid is NC(=O)CC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The InChIKey is QCWLJIPBYVSVMU-YFNVTMOMSA-N. The full InChI is InChI=1S/C30H50N12O8/c31-18(11-13-23(32)44)24(45)39-19(8-4-14-37-29(33)34)25(46)40-20(12-10-17-6-2-1-3-7-17)26(47)42-22(16-43)27(48)41-21(28(49)50)9-5-15-38-30(35)36/h1-3,6-7,18-22,43H,4-5,8-16,31H2,(H2,32,44)(H,39,45)(H,40,46)(H,41,48)(H,42,47)(H,49,50)(H4,33,34,37)(H4,35,36,38)/t18-,19-,20-,21-,22-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid has a molecular weight of 706.81 g/mol, XLogP of -4.66, 24 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 56953762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).