(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C22H39N9O9 — CID 175711221

About (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175711221) has the molecular formula C22H39N9O9 and a molecular weight of 573.61 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175711221
• Molecular Formula: C22H39N9O9
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.29
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H39N9O9/c1-10(29-19(37)13(23)6-7-16(33)34)17(35)27-9-15(32)28-11(2)18(36)31-14(5-4-8-26-22(24)25)20(38)30-12(3)21(39)40/h10-14H,4-9,23H2,1-3H3,(H,27,35)(H,28,32)(H,29,37)(H,30,38)(H,31,36)(H,33,34)(H,39,40)(H4,24,25,26)/t10-,11-,12-,13-,14-/m0/s1
• InChIKey: OKKDLNJLEOHZPG-PEDHHIEDSA-N
• XLogP: -4.57
• TPSA: 310.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	-4.57
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 (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175711221) is (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OKKDLNJLEOHZPG-PEDHHIEDSA-N. The full InChI is InChI=1S/C22H39N9O9/c1-10(29-19(37)13(23)6-7-16(33)34)17(35)27-9-15(32)28-11(2)18(36)31-14(5-4-8-26-22(24)25)20(38)30-12(3)21(39)40/h10-14H,4-9,23H2,1-3H3,(H,27,35)(H,28,32)(H,29,37)(H,30,38)(H,31,36)(H,33,34)(H,39,40)(H4,24,25,26)/t10-,11-,12-,13-,14-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 573.61 g/mol, XLogP of -4.57, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175711221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).