(2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid

C77H109N13O27S4 — CID 88900434

About (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid

(2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid (PubChem CID 88900434) has the molecular formula C77H109N13O27S4 and a molecular weight of 1777.05 g/mol. Its IUPAC name is (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
• PubChem CID: 88900434
• Molecular Formula: C77H109N13O27S4
• Molecular Weight: 1777.05 g/mol
• Exact Mass: 1775.64
• IUPAC Name: (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@@H](NC(=S)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C77H109N13O27S4/c1-9-16-63(99)116-40-90(71(105)64(42(5)10-2)86-69(104)56-19-14-15-30-89(56)8)57(41(3)4)37-58(117-44(7)91)70-83-54(38-119-70)68(103)78-47(34-46-20-22-48(92)23-21-46)33-43(6)65(100)87-88-77(114)115-31-32-120-121-39-55(75(112)113)82-66(101)52(35-45-17-12-11-13-18-45)81-67(102)53(36-62(97)98)80-60(94)27-24-49(72(106)107)79-59(93)28-25-50(73(108)109)84-76(118)85-51(74(110)111)26-29-61(95)96/h11-13,17-18,20-23,38,41-43,47,49-53,55-58,64,92H,9-10,14-16,19,24-37,39-40H2,1-8H3,(H,78,103)(H,79,93)(H,80,94)(H,81,102)(H,82,101)(H,86,104)(H,87,100)(H,88,114)(H,95,96)(H,97,98)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H2,84,85,118)/t42?,43-,47+,49-,50+,51+,52-,53-,55-,56+,57+,58+,64-/m0/s1
• InChIKey: MNELFRHXUIYMGS-SZPSCPHSSA-N
• XLogP: 3.14
• TPSA: 599.16 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 53
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.05
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid (CID 88900434) is (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@@H](NC(=S)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?

The InChIKey is MNELFRHXUIYMGS-SZPSCPHSSA-N. The full InChI is InChI=1S/C77H109N13O27S4/c1-9-16-63(99)116-40-90(71(105)64(42(5)10-2)86-69(104)56-19-14-15-30-89(56)8)57(41(3)4)37-58(117-44(7)91)70-83-54(38-119-70)68(103)78-47(34-46-20-22-48(92)23-21-46)33-43(6)65(100)87-88-77(114)115-31-32-120-121-39-55(75(112)113)82-66(101)52(35-45-17-12-11-13-18-45)81-67(102)53(36-62(97)98)80-60(94)27-24-49(72(106)107)79-59(93)28-25-50(73(108)109)84-76(118)85-51(74(110)111)26-29-61(95)96/h11-13,17-18,20-23,38,41-43,47,49-53,55-58,64,92H,9-10,14-16,19,24-37,39-40H2,1-8H3,(H,78,103)(H,79,93)(H,80,94)(H,81,102)(H,82,101)(H,86,104)(H,87,100)(H,88,114)(H,95,96)(H,97,98)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H2,84,85,118)/t42?,43-,47+,49-,50+,51+,52-,53-,55-,56+,57+,58+,64-/m0/s1.

What are the key properties of (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?

(2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid has a molecular weight of 1777.05 g/mol, XLogP of 3.14, 53 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1R)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid is sourced from PubChem (CID 88900434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).