5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C30H54N6O9 — CID 11714362

About 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11714362) has the molecular formula C30H54N6O9 and a molecular weight of 642.80 g/mol. Its IUPAC name is 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11714362
• Molecular Formula: C30H54N6O9
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.40
• IUPAC Name: 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCNC(=O)[C@@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CCCC(=O)O)C(C)C
• InChI: InChI=1S/C30H54N6O9/c1-8-32-30(45)27(18(6)7)36-25(40)15-22(37)19(12-16(2)3)34-29(44)21(14-23(31)38)35-28(43)20(13-17(4)5)33-24(39)10-9-11-26(41)42/h16-22,27,37H,8-15H2,1-7H3,(H2,31,38)(H,32,45)(H,33,39)(H,34,44)(H,35,43)(H,36,40)(H,41,42)/t19-,20-,21-,22?,27-/m0/s1
• InChIKey: LTHFTNOVKPYKGG-IXTUJVTCSA-N
• XLogP: -0.31
• TPSA: 246.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 11714362) is 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCNC(=O)[C@@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CCCC(=O)O)C(C)C.

What is the InChIKey of 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LTHFTNOVKPYKGG-IXTUJVTCSA-N. The full InChI is InChI=1S/C30H54N6O9/c1-8-32-30(45)27(18(6)7)36-25(40)15-22(37)19(12-16(2)3)34-29(44)21(14-23(31)38)35-28(43)20(13-17(4)5)33-24(39)10-9-11-26(41)42/h16-22,27,37H,8-15H2,1-7H3,(H2,31,38)(H,32,45)(H,33,39)(H,34,44)(H,35,43)(H,36,40)(H,41,42)/t19-,20-,21-,22?,27-/m0/s1.

What are the key properties of 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 642.80 g/mol, XLogP of -0.31, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11714362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).