(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

C24H45N11O8S2 — CID 102314557

About (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 102314557) has the molecular formula C24H45N11O8S2 and a molecular weight of 679.83 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 102314557
• Molecular Formula: C24H45N11O8S2
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.29
• IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C24H45N11O8S2/c25-6-2-1-4-12(26)19(38)34-15(10-44)22(41)33-14(8-17(27)36)20(39)31-9-18(37)32-13(5-3-7-30-24(28)29)21(40)35-16(11-45)23(42)43/h12-16,44-45H,1-11,25-26H2,(H2,27,36)(H,31,39)(H,32,37)(H,33,41)(H,34,38)(H,35,40)(H,42,43)(H4,28,29,30)/t12-,13-,14-,15-,16-/m0/s1
• InChIKey: OFIJCBWTCUSFHV-QXKUPLGCSA-N
• XLogP: -5.63
• TPSA: 342.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (CID 102314557) is (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is OFIJCBWTCUSFHV-QXKUPLGCSA-N. The full InChI is InChI=1S/C24H45N11O8S2/c25-6-2-1-4-12(26)19(38)34-15(10-44)22(41)33-14(8-17(27)36)20(39)31-9-18(37)32-13(5-3-7-30-24(28)29)21(40)35-16(11-45)23(42)43/h12-16,44-45H,1-11,25-26H2,(H2,27,36)(H,31,39)(H,32,37)(H,33,41)(H,34,38)(H,35,40)(H,42,43)(H4,28,29,30)/t12-,13-,14-,15-,16-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 679.83 g/mol, XLogP of -5.63, 23 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 102314557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).