(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid

C26H41N9O8 — CID 175980056

About (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 175980056) has the molecular formula C26H41N9O8 and a molecular weight of 607.67 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 175980056
• Molecular Formula: C26H41N9O8
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.31
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
• SMILES: NCCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C26H41N9O8/c27-10-4-8-18(34-22(39)16(28)12-15-6-2-1-3-7-15)24(41)35-17(9-5-11-31-26(29)30)23(40)32-14-20(36)33-19(25(42)43)13-21(37)38/h1-3,6-7,16-19H,4-5,8-14,27-28H2,(H,32,40)(H,33,36)(H,34,39)(H,35,41)(H,37,38)(H,42,43)(H4,29,30,31)/t16-,17+,18+,19+/m1/s1
• InChIKey: XDFJFZSBLIPOSR-XWSJACJDSA-N
• XLogP: -3.52
• TPSA: 307.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (CID 175980056) is (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid is NCCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?

The InChIKey is XDFJFZSBLIPOSR-XWSJACJDSA-N. The full InChI is InChI=1S/C26H41N9O8/c27-10-4-8-18(34-22(39)16(28)12-15-6-2-1-3-7-15)24(41)35-17(9-5-11-31-26(29)30)23(40)32-14-20(36)33-19(25(42)43)13-21(37)38/h1-3,6-7,16-19H,4-5,8-14,27-28H2,(H,32,40)(H,33,36)(H,34,39)(H,35,41)(H,37,38)(H,42,43)(H4,29,30,31)/t16-,17+,18+,19+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 607.67 g/mol, XLogP of -3.52, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 175980056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).