(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C22H43N9O8S — CID 10371248

About (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10371248) has the molecular formula C22H43N9O8S and a molecular weight of 593.71 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10371248
• Molecular Formula: C22H43N9O8S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.30
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H43N9O8S/c1-11(33)16(24)20(37)28-12(5-2-3-7-23)17(34)30-14(9-32)18(35)31-15(10-40)19(36)29-13(21(38)39)6-4-8-27-22(25)26/h11-16,32-33,40H,2-10,23-24H2,1H3,(H,28,37)(H,29,36)(H,30,34)(H,31,35)(H,38,39)(H4,25,26,27)/t11-,12-,13+,14-,15+,16+/m1/s1
• InChIKey: PUNASDMQEZKVCO-RDGWLKQMSA-N
• XLogP: -5.18
• TPSA: 310.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	-5.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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 (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10371248) is (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@@H](O)[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is PUNASDMQEZKVCO-RDGWLKQMSA-N. The full InChI is InChI=1S/C22H43N9O8S/c1-11(33)16(24)20(37)28-12(5-2-3-7-23)17(34)30-14(9-32)18(35)31-15(10-40)19(36)29-13(21(38)39)6-4-8-27-22(25)26/h11-16,32-33,40H,2-10,23-24H2,1H3,(H,28,37)(H,29,36)(H,30,34)(H,31,35)(H,38,39)(H4,25,26,27)/t11-,12-,13+,14-,15+,16+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 593.71 g/mol, XLogP of -5.18, 20 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10371248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).