(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid

C66H104N22O22S2 — CID 175798483

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (PubChem CID 175798483) has the molecular formula C66H104N22O22S2 and a molecular weight of 1621.82 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
• PubChem CID: 175798483
• Molecular Formula: C66H104N22O22S2
• Molecular Weight: 1621.82 g/mol
• Exact Mass: 1620.71
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C66H104N22O22S2/c1-5-31(3)52(86-54(97)35(68)27-111)63(106)79-38(10-7-8-18-67)65(108)88-19-9-11-45(88)62(105)84-40(20-33-24-72-29-75-33)57(100)78-36(12-15-46(69)89)55(98)74-26-49(92)77-37(13-16-47(70)90)56(99)81-41(21-34-25-73-30-76-34)60(103)87-53(32(4)6-2)64(107)85-44(28-112)61(104)82-42(22-48(71)91)58(101)83-43(23-51(95)96)59(102)80-39(66(109)110)14-17-50(93)94/h24-25,29-32,35-45,52-53,111-112H,5-23,26-28,67-68H2,1-4H3,(H2,69,89)(H2,70,90)(H2,71,91)(H,72,75)(H,73,76)(H,74,98)(H,77,92)(H,78,100)(H,79,106)(H,80,102)(H,81,99)(H,82,104)(H,83,101)(H,84,105)(H,85,107)(H,86,97)(H,87,103)(H,93,94)(H,95,96)(H,109,110)/t31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,52-,53-/m0/s1
• InChIKey: WIHVTLPJXUWPDA-ICBOVTRNSA-N
• XLogP: -8.40
• TPSA: 720.08 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 25
• Rotatable Bonds: 53
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.82
LogP ≤ 5	-8.40
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	25

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 (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (CID 175798483) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

The InChIKey is WIHVTLPJXUWPDA-ICBOVTRNSA-N. The full InChI is InChI=1S/C66H104N22O22S2/c1-5-31(3)52(86-54(97)35(68)27-111)63(106)79-38(10-7-8-18-67)65(108)88-19-9-11-45(88)62(105)84-40(20-33-24-72-29-75-33)57(100)78-36(12-15-46(69)89)55(98)74-26-49(92)77-37(13-16-47(70)90)56(99)81-41(21-34-25-73-30-76-34)60(103)87-53(32(4)6-2)64(107)85-44(28-112)61(104)82-42(22-48(71)91)58(101)83-43(23-51(95)96)59(102)80-39(66(109)110)14-17-50(93)94/h24-25,29-32,35-45,52-53,111-112H,5-23,26-28,67-68H2,1-4H3,(H2,69,89)(H2,70,90)(H2,71,91)(H,72,75)(H,73,76)(H,74,98)(H,77,92)(H,78,100)(H,79,106)(H,80,102)(H,81,99)(H,82,104)(H,83,101)(H,84,105)(H,85,107)(H,86,97)(H,87,103)(H,93,94)(H,95,96)(H,109,110)/t31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,52-,53-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid has a molecular weight of 1621.82 g/mol, XLogP of -8.40, 53 rotatable bonds, 24 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 175798483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).