(4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C29H49N9O14 — CID 175753536

About (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175753536) has the molecular formula C29H49N9O14 and a molecular weight of 747.76 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175753536
• Molecular Formula: C29H49N9O14
• Molecular Weight: 747.76 g/mol
• Exact Mass: 747.34
• IUPAC Name: (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C29H49N9O14/c1-14(24(46)33-12-21(41)35-17(7-10-23(44)45)28(50)38-19(13-39)29(51)52)34-26(48)18(6-8-20(32)40)37-27(49)16(4-2-3-11-30)36-25(47)15(31)5-9-22(42)43/h14-19,39H,2-13,30-31H2,1H3,(H2,32,40)(H,33,46)(H,34,48)(H,35,41)(H,36,47)(H,37,49)(H,38,50)(H,42,43)(H,44,45)(H,51,52)/t14-,15-,16-,17-,18-,19-/m0/s1
• InChIKey: JHPNZNVTRTXSPW-DYKIIFRCSA-N
• XLogP: -5.93
• TPSA: 401.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.76
LogP ≤ 5	-5.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 175753536) is (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JHPNZNVTRTXSPW-DYKIIFRCSA-N. The full InChI is InChI=1S/C29H49N9O14/c1-14(24(46)33-12-21(41)35-17(7-10-23(44)45)28(50)38-19(13-39)29(51)52)34-26(48)18(6-8-20(32)40)37-27(49)16(4-2-3-11-30)36-25(47)15(31)5-9-22(42)43/h14-19,39H,2-13,30-31H2,1H3,(H2,32,40)(H,33,46)(H,34,48)(H,35,41)(H,36,47)(H,37,49)(H,38,50)(H,42,43)(H,44,45)(H,51,52)/t14-,15-,16-,17-,18-,19-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 747.76 g/mol, XLogP of -5.93, 27 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)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175753536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).