(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C51H82N14O17 — CID 11629510

About (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11629510) has the molecular formula C51H82N14O17 and a molecular weight of 1163.30 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11629510
• Molecular Formula: C51H82N14O17
• Molecular Weight: 1163.30 g/mol
• Exact Mass: 1162.60
• IUPAC Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C51H82N14O17/c1-25(2)19-32(47(77)63-35(22-39(55)68)49(79)59-31(15-17-41(70)71)44(74)57-27(5)42(72)64-36(51(81)82)23-40(56)69)61-46(76)33(20-26(3)4)62-50(80)37(24-66)65-45(75)30(14-16-38(54)67)58-48(78)34(21-28-11-7-6-8-12-28)60-43(73)29(53)13-9-10-18-52/h6-8,11-12,25-27,29-37,66H,9-10,13-24,52-53H2,1-5H3,(H2,54,67)(H2,55,68)(H2,56,69)(H,57,74)(H,58,78)(H,59,79)(H,60,73)(H,61,76)(H,62,80)(H,63,77)(H,64,72)(H,65,75)(H,70,71)(H,81,82)/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: BHODUYFIFWWIGJ-FVPDGTKUSA-N
• XLogP: -5.88
• TPSA: 538.04 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.30
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 11629510) is (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BHODUYFIFWWIGJ-FVPDGTKUSA-N. The full InChI is InChI=1S/C51H82N14O17/c1-25(2)19-32(47(77)63-35(22-39(55)68)49(79)59-31(15-17-41(70)71)44(74)57-27(5)42(72)64-36(51(81)82)23-40(56)69)61-46(76)33(20-26(3)4)62-50(80)37(24-66)65-45(75)30(14-16-38(54)67)58-48(78)34(21-28-11-7-6-8-12-28)60-43(73)29(53)13-9-10-18-52/h6-8,11-12,25-27,29-37,66H,9-10,13-24,52-53H2,1-5H3,(H2,54,67)(H2,55,68)(H2,56,69)(H,57,74)(H,58,78)(H,59,79)(H,60,73)(H,61,76)(H,62,80)(H,63,77)(H,64,72)(H,65,75)(H,70,71)(H,81,82)/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1163.30 g/mol, XLogP of -5.88, 40 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11629510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).