(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C57H77N11O14S — CID 118569941

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118569941) has the molecular formula C57H77N11O14S and a molecular weight of 1172.37 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 118569941
• Molecular Formula: C57H77N11O14S
• Molecular Weight: 1172.37 g/mol
• Exact Mass: 1171.54
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C57H77N11O14S/c1-33(2)26-43(54(78)64-40(21-23-48(70)71)50(74)61-31-47(69)62-45(57(81)82)29-36-30-60-38-19-11-10-18-37(36)38)66-52(76)41(22-24-49(72)73)65-51(75)39(20-12-13-25-58)63-55(79)44(28-35-16-8-5-9-17-35)67-56(80)46(32-83)68-53(77)42(59-3)27-34-14-6-4-7-15-34/h4-11,14-19,30,33,39-46,59-60,83H,12-13,20-29,31-32,58H2,1-3H3,(H,61,74)(H,62,69)(H,63,79)(H,64,78)(H,65,75)(H,66,76)(H,67,80)(H,68,77)(H,70,71)(H,72,73)(H,81,82)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: NGMBFAVVACRAAH-QVWIHFFISA-N
• XLogP: 0.21
• TPSA: 398.54 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.37
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 118569941) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NGMBFAVVACRAAH-QVWIHFFISA-N. The full InChI is InChI=1S/C57H77N11O14S/c1-33(2)26-43(54(78)64-40(21-23-48(70)71)50(74)61-31-47(69)62-45(57(81)82)29-36-30-60-38-19-11-10-18-37(36)38)66-52(76)41(22-24-49(72)73)65-51(75)39(20-12-13-25-58)63-55(79)44(28-35-16-8-5-9-17-35)67-56(80)46(32-83)68-53(77)42(59-3)27-34-14-6-4-7-15-34/h4-11,14-19,30,33,39-46,59-60,83H,12-13,20-29,31-32,58H2,1-3H3,(H,61,74)(H,62,69)(H,63,79)(H,64,78)(H,65,75)(H,66,76)(H,67,80)(H,68,77)(H,70,71)(H,72,73)(H,81,82)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1172.37 g/mol, XLogP of 0.21, 37 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118569941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).