(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C35H53N9O14 — CID 25217530

About (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25217530) has the molecular formula C35H53N9O14 and a molecular weight of 823.86 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 25217530
• Molecular Formula: C35H53N9O14
• Molecular Weight: 823.86 g/mol
• Exact Mass: 823.37
• IUPAC Name: (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O)[C@@H](C)O
• InChI: InChI=1S/C35H53N9O14/c1-4-16(2)28(43-33(56)23(14-25(38)48)41-30(53)20(36)9-12-26(49)50)34(57)42-22(13-18-5-7-19(46)8-6-18)32(55)44-29(17(3)45)35(58)40-21(10-11-24(37)47)31(54)39-15-27(51)52/h5-8,16-17,20-23,28-29,45-46H,4,9-15,36H2,1-3H3,(H2,37,47)(H2,38,48)(H,39,54)(H,40,58)(H,41,53)(H,42,57)(H,43,56)(H,44,55)(H,49,50)(H,51,52)/t16-,17+,20-,21-,22-,23-,28-,29-/m0/s1
• InChIKey: XBSVXWWXWPTXSL-PGERZVGLSA-N
• XLogP: -4.68
• TPSA: 401.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.86
LogP ≤ 5	-4.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 25217530) is (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O)[C@@H](C)O.

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

The InChIKey is XBSVXWWXWPTXSL-PGERZVGLSA-N. The full InChI is InChI=1S/C35H53N9O14/c1-4-16(2)28(43-33(56)23(14-25(38)48)41-30(53)20(36)9-12-26(49)50)34(57)42-22(13-18-5-7-19(46)8-6-18)32(55)44-29(17(3)45)35(58)40-21(10-11-24(37)47)31(54)39-15-27(51)52/h5-8,16-17,20-23,28-29,45-46H,4,9-15,36H2,1-3H3,(H2,37,47)(H2,38,48)(H,39,54)(H,40,58)(H,41,53)(H,42,57)(H,43,56)(H,44,55)(H,49,50)(H,51,52)/t16-,17+,20-,21-,22-,23-,28-,29-/m0/s1.

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

(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 823.86 g/mol, XLogP of -4.68, 26 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25217530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).