(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C67H92N16O20S — CID 175902177

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175902177) has the molecular formula C67H92N16O20S and a molecular weight of 1473.63 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175902177
• Molecular Formula: C67H92N16O20S
• Molecular Weight: 1473.63 g/mol
• Exact Mass: 1472.64
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C67H92N16O20S/c1-35(2)25-44(60(95)76-43(21-23-55(88)89)59(94)80-47(28-38-32-72-40-18-10-9-17-39(38)40)63(98)83-51(34-104)66(101)81-48(29-53(71)86)64(99)82-50(33-84)67(102)103)77-62(97)46(27-37-15-7-4-8-16-37)78-58(93)42(20-22-52(70)85)75-57(92)41(19-11-12-24-68)74-61(96)45(26-36-13-5-3-6-14-36)79-65(100)49(30-56(90)91)73-54(87)31-69/h3-10,13-18,32,35,41-51,72,84,104H,11-12,19-31,33-34,68-69H2,1-2H3,(H2,70,85)(H2,71,86)(H,73,87)(H,74,96)(H,75,92)(H,76,95)(H,77,97)(H,78,93)(H,79,100)(H,80,94)(H,81,101)(H,82,99)(H,83,98)(H,88,89)(H,90,91)(H,102,103)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
• InChIKey: ZVDLLQLSIAVUPB-LFOOZZFTSA-N
• XLogP: -4.85
• TPSA: 606.24 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 47
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.63
LogP ≤ 5	-4.85
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175902177) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZVDLLQLSIAVUPB-LFOOZZFTSA-N. The full InChI is InChI=1S/C67H92N16O20S/c1-35(2)25-44(60(95)76-43(21-23-55(88)89)59(94)80-47(28-38-32-72-40-18-10-9-17-39(38)40)63(98)83-51(34-104)66(101)81-48(29-53(71)86)64(99)82-50(33-84)67(102)103)77-62(97)46(27-37-15-7-4-8-16-37)78-58(93)42(20-22-52(70)85)75-57(92)41(19-11-12-24-68)74-61(96)45(26-36-13-5-3-6-14-36)79-65(100)49(30-56(90)91)73-54(87)31-69/h3-10,13-18,32,35,41-51,72,84,104H,11-12,19-31,33-34,68-69H2,1-2H3,(H2,70,85)(H2,71,86)(H,73,87)(H,74,96)(H,75,92)(H,76,95)(H,77,97)(H,78,93)(H,79,100)(H,80,94)(H,81,101)(H,82,99)(H,83,98)(H,88,89)(H,90,91)(H,102,103)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1473.63 g/mol, XLogP of -4.85, 47 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175902177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).