(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide

C91H149N33O26 — CID 53318066

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide (PubChem CID 53318066) has the molecular formula C91H149N33O26 and a molecular weight of 2121.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide
• PubChem CID: 53318066
• Molecular Formula: C91H149N33O26
• Molecular Weight: 2121.40 g/mol
• Exact Mass: 2120.14
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C91H149N33O26/c1-48(76(137)121-64(42-69(97)131)85(146)119-61(31-32-67(95)129)84(145)120-62(75(99)136)41-68(96)130)111-78(139)56(28-14-18-36-105-51(4)128)114-80(141)57(25-11-15-33-92)115-82(143)60(30-20-38-107-91(102)103)118-86(147)65(43-70(98)132)122-88(149)66(47-125)123-83(144)58(26-12-16-34-93)116-81(142)59(29-19-37-106-90(100)101)117-79(140)55(27-13-17-35-104-50(3)127)112-73(135)46-110-89(150)74(49(2)126)124-87(148)63(40-53-23-9-6-10-24-53)113-72(134)45-108-71(133)44-109-77(138)54(94)39-52-21-7-5-8-22-52/h5-10,21-24,48-49,54-66,74,125-126H,11-20,25-47,92-94H2,1-4H3,(H2,95,129)(H2,96,130)(H2,97,131)(H2,98,132)(H2,99,136)(H,104,127)(H,105,128)(H,108,133)(H,109,138)(H,110,150)(H,111,139)(H,112,135)(H,113,134)(H,114,141)(H,115,143)(H,116,142)(H,117,140)(H,118,147)(H,119,146)(H,120,145)(H,121,137)(H,122,149)(H,123,144)(H,124,148)(H4,100,101,106)(H4,102,103,107)/t48-,49+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,74-/m0/s1
• InChIKey: QSILOQLGHIPERX-MPXQKGQPSA-N
• XLogP: -14.90
• TPSA: 1010.67 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 31
• Rotatable Bonds: 76
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.40
LogP ≤ 5	-14.90
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide (CID 53318066) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide?

The InChIKey is QSILOQLGHIPERX-MPXQKGQPSA-N. The full InChI is InChI=1S/C91H149N33O26/c1-48(76(137)121-64(42-69(97)131)85(146)119-61(31-32-67(95)129)84(145)120-62(75(99)136)41-68(96)130)111-78(139)56(28-14-18-36-105-51(4)128)114-80(141)57(25-11-15-33-92)115-82(143)60(30-20-38-107-91(102)103)118-86(147)65(43-70(98)132)122-88(149)66(47-125)123-83(144)58(26-12-16-34-93)116-81(142)59(29-19-37-106-90(100)101)117-79(140)55(27-13-17-35-104-50(3)127)112-73(135)46-110-89(150)74(49(2)126)124-87(148)63(40-53-23-9-6-10-24-53)113-72(134)45-108-71(133)44-109-77(138)54(94)39-52-21-7-5-8-22-52/h5-10,21-24,48-49,54-66,74,125-126H,11-20,25-47,92-94H2,1-4H3,(H2,95,129)(H2,96,130)(H2,97,131)(H2,98,132)(H2,99,136)(H,104,127)(H,105,128)(H,108,133)(H,109,138)(H,110,150)(H,111,139)(H,112,135)(H,113,134)(H,114,141)(H,115,143)(H,116,142)(H,117,140)(H,118,147)(H,119,146)(H,120,145)(H,121,137)(H,122,149)(H,123,144)(H,124,148)(H4,100,101,106)(H4,102,103,107)/t48-,49+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,74-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide has a molecular weight of 2121.40 g/mol, XLogP of -14.90, 76 rotatable bonds, 35 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide is sourced from PubChem (CID 53318066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).