(2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid

C63H102N12O38S — CID 122551569

About (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid

(2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 122551569) has the molecular formula C63H102N12O38S and a molecular weight of 1667.62 g/mol. Its IUPAC name is (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
• PubChem CID: 122551569
• Molecular Formula: C63H102N12O38S
• Molecular Weight: 1667.62 g/mol
• Exact Mass: 1666.61
• IUPAC Name: (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CSC1CC(=O)N(CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC=O)C(=O)O)C(=O)O)C1=O)C(=O)O
• InChI: InChI=1S/C63H102N12O38S/c64-26(3-9-41(86)65-19-34(80)49(96)52(99)37(83)22-77)55(102)70-29(7-13-47(92)93)57(104)71-27(4-10-42(87)66-20-35(81)50(97)53(100)38(84)23-78)56(103)73-30(8-14-48(94)95)58(105)72-28(5-11-43(88)67-21-36(82)51(98)54(101)39(85)24-79)59(106)74-33(63(112)113)25-114-40-18-46(91)75(60(40)107)16-15-45(90)69-32(62(110)111)6-12-44(89)68-31(61(108)109)2-1-17-76/h17,26-40,49-54,77-85,96-101H,1-16,18-25,64H2,(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,102)(H,71,104)(H,72,105)(H,73,103)(H,74,106)(H,92,93)(H,94,95)(H,108,109)(H,110,111)(H,112,113)/t26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37+,38+,39+,40?,49+,50+,51+,52+,53+,54+/m0/s1
• InChIKey: SLIHCWUDKLOJCX-NWBFOPBWSA-N
• XLogP: -16.30
• TPSA: 861.42 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 35
• Rotatable Bonds: 60
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.62
LogP ≤ 5	-16.30
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid (CID 122551569) is (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CSC1CC(=O)N(CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC=O)C(=O)O)C(=O)O)C1=O)C(=O)O.

What is the InChIKey of (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid?

The InChIKey is SLIHCWUDKLOJCX-NWBFOPBWSA-N. The full InChI is InChI=1S/C63H102N12O38S/c64-26(3-9-41(86)65-19-34(80)49(96)52(99)37(83)22-77)55(102)70-29(7-13-47(92)93)57(104)71-27(4-10-42(87)66-20-35(81)50(97)53(100)38(84)23-78)56(103)73-30(8-14-48(94)95)58(105)72-28(5-11-43(88)67-21-36(82)51(98)54(101)39(85)24-79)59(106)74-33(63(112)113)25-114-40-18-46(91)75(60(40)107)16-15-45(90)69-32(62(110)111)6-12-44(89)68-31(61(108)109)2-1-17-76/h17,26-40,49-54,77-85,96-101H,1-16,18-25,64H2,(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,102)(H,71,104)(H,72,105)(H,73,103)(H,74,106)(H,92,93)(H,94,95)(H,108,109)(H,110,111)(H,112,113)/t26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37+,38+,39+,40?,49+,50+,51+,52+,53+,54+/m0/s1.

What are the key properties of (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid?

(2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 1667.62 g/mol, XLogP of -16.30, 60 rotatable bonds, 31 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122551569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).