(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C27H47N7O12 — CID 11671933

About (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11671933) has the molecular formula C27H47N7O12 and a molecular weight of 661.71 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11671933
• Molecular Formula: C27H47N7O12
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.33
• IUPAC Name: (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
• InChI: InChI=1S/C27H47N7O12/c1-6-12(4)20(25(43)32-19(11(2)3)24(42)31-16(10-35)27(45)46)33-26(44)21(13(5)36)34-23(41)15(9-17(29)37)30-22(40)14(28)7-8-18(38)39/h11-16,19-21,35-36H,6-10,28H2,1-5H3,(H2,29,37)(H,30,40)(H,31,42)(H,32,43)(H,33,44)(H,34,41)(H,38,39)(H,45,46)/t12-,13+,14-,15-,16-,19-,20-,21?/m0/s1
• InChIKey: RRPNPVKQCOHWDN-FABIUHIHSA-N
• XLogP: -4.36
• TPSA: 329.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.71
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 11671933) is (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is RRPNPVKQCOHWDN-FABIUHIHSA-N. The full InChI is InChI=1S/C27H47N7O12/c1-6-12(4)20(25(43)32-19(11(2)3)24(42)31-16(10-35)27(45)46)33-26(44)21(13(5)36)34-23(41)15(9-17(29)37)30-22(40)14(28)7-8-18(38)39/h11-16,19-21,35-36H,6-10,28H2,1-5H3,(H2,29,37)(H,30,40)(H,31,42)(H,32,43)(H,33,44)(H,34,41)(H,38,39)(H,45,46)/t12-,13+,14-,15-,16-,19-,20-,21?/m0/s1.

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

(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 661.71 g/mol, XLogP of -4.36, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11671933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).