(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C29H50N6O10 — CID 5494406

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 5494406) has the molecular formula C29H50N6O10 and a molecular weight of 642.75 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 5494406
• Molecular Formula: C29H50N6O10
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.36
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C29H50N6O10/c1-13(2)11-19(24(39)16-7-6-8-17(16)25(40)32-15(5)29(44)45)33-27(42)20(12-21(31)36)34-28(43)23(14(3)4)35-26(41)18(30)9-10-22(37)38/h13-20,23-24,39H,6-12,30H2,1-5H3,(H2,31,36)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,37,38)(H,44,45)/t15-,16+,17+,18-,19-,20-,23-,24-/m0/s1
• InChIKey: WQVHGVDOXBCVGL-ZPWOCEPRSA-N
• XLogP: -1.42
• TPSA: 280.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 5494406) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WQVHGVDOXBCVGL-ZPWOCEPRSA-N. The full InChI is InChI=1S/C29H50N6O10/c1-13(2)11-19(24(39)16-7-6-8-17(16)25(40)32-15(5)29(44)45)33-27(42)20(12-21(31)36)34-28(43)23(14(3)4)35-26(41)18(30)9-10-22(37)38/h13-20,23-24,39H,6-12,30H2,1-5H3,(H2,31,36)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,37,38)(H,44,45)/t15-,16+,17+,18-,19-,20-,23-,24-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 642.75 g/mol, XLogP of -1.42, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2S)-1-[(1R,2R)-2-[[(1S)-1-carboxyethyl]carbamoyl]cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 5494406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).