(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C26H43N9O11 — CID 175773396

About (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175773396) has the molecular formula C26H43N9O11 and a molecular weight of 657.68 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175773396
• Molecular Formula: C26H43N9O11
• Molecular Weight: 657.68 g/mol
• Exact Mass: 657.31
• IUPAC Name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C26H43N9O11/c1-13(21(41)34-16(25(45)46)4-2-10-30-26(28)29)32-24(44)17-5-3-11-35(17)18(36)12-31-23(43)15(7-9-20(39)40)33-22(42)14(27)6-8-19(37)38/h13-17H,2-12,27H2,1H3,(H,31,43)(H,32,44)(H,33,42)(H,34,41)(H,37,38)(H,39,40)(H,45,46)(H4,28,29,30)/t13-,14-,15-,16-,17-/m0/s1
• InChIKey: JIJBGKUAPGZGHU-WOYTXXSLSA-N
• XLogP: -4.24
• TPSA: 339.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 175773396) is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

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

The InChIKey is JIJBGKUAPGZGHU-WOYTXXSLSA-N. The full InChI is InChI=1S/C26H43N9O11/c1-13(21(41)34-16(25(45)46)4-2-10-30-26(28)29)32-24(44)17-5-3-11-35(17)18(36)12-31-23(43)15(7-9-20(39)40)33-22(42)14(27)6-8-19(37)38/h13-17H,2-12,27H2,1H3,(H,31,43)(H,32,44)(H,33,42)(H,34,41)(H,37,38)(H,39,40)(H,45,46)(H4,28,29,30)/t13-,14-,15-,16-,17-/m0/s1.

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

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 657.68 g/mol, XLogP of -4.24, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175773396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).