(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C25H45N11O11 — CID 175827101

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175827101) has the molecular formula C25H45N11O11 and a molecular weight of 675.70 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175827101
• Molecular Formula: C25H45N11O11
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.33
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H45N11O11/c26-12(5-7-17(38)39)19(42)36-16(11-37)22(45)33-13(3-1-9-31-24(27)28)20(43)34-14(6-8-18(40)41)21(44)35-15(23(46)47)4-2-10-32-25(29)30/h12-16,37H,1-11,26H2,(H,33,45)(H,34,43)(H,35,44)(H,36,42)(H,38,39)(H,40,41)(H,46,47)(H4,27,28,31)(H4,29,30,32)/t12-,13-,14-,15-,16-/m0/s1
• InChIKey: INBHONDIZBSACE-QXKUPLGCSA-N
• XLogP: -5.83
• TPSA: 403.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	13
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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175827101) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is INBHONDIZBSACE-QXKUPLGCSA-N. The full InChI is InChI=1S/C25H45N11O11/c26-12(5-7-17(38)39)19(42)36-16(11-37)22(45)33-13(3-1-9-31-24(27)28)20(43)34-14(6-8-18(40)41)21(44)35-15(23(46)47)4-2-10-32-25(29)30/h12-16,37H,1-11,26H2,(H,33,45)(H,34,43)(H,35,44)(H,36,42)(H,38,39)(H,40,41)(H,46,47)(H4,27,28,31)(H4,29,30,32)/t12-,13-,14-,15-,16-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 675.70 g/mol, XLogP of -5.83, 24 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175827101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).