(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C66H93N11O13S — CID 141491399

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 141491399) has the molecular formula C66H93N11O13S and a molecular weight of 1280.60 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 141491399
• Molecular Formula: C66H93N11O13S
• Molecular Weight: 1280.60 g/mol
• Exact Mass: 1279.67
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(C(=O)NCCCCCN3C(=O)C=CC3=O)CCC2)cc1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)[O-])cs1)C(C)C
• InChI: InChI=1S/C66H93N11O13S/c1-9-42(4)56(61(84)75(7)51(41(2)3)38-53(90-44(6)78)60-72-50(40-91-60)58(82)71-48(36-43(5)62(85)86)37-45-20-12-10-13-21-45)74-59(83)52-23-14-17-35-77(52,8)39-46-24-26-47(27-25-46)70-57(81)49(22-18-33-69-65(67)89)73-64(88)66(30-19-31-66)63(87)68-32-15-11-16-34-76-54(79)28-29-55(76)80/h10,12-13,20-21,24-29,40-43,48-49,51-53,56H,9,11,14-19,22-23,30-39H2,1-8H3,(H8-,67,68,69,70,71,73,74,81,82,83,85,86,87,88,89)/t42-,43-,48+,49-,51+,52+,53+,56-,77?/m0/s1
• InChIKey: OGMSJHCPIRVREQ-JJOSOKBFSA-N
• XLogP: 4.72
• TPSA: 337.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 141491399) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(C(=O)NCCCCCN3C(=O)C=CC3=O)CCC2)cc1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)[O-])cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is OGMSJHCPIRVREQ-JJOSOKBFSA-N. The full InChI is InChI=1S/C66H93N11O13S/c1-9-42(4)56(61(84)75(7)51(41(2)3)38-53(90-44(6)78)60-72-50(40-91-60)58(82)71-48(36-43(5)62(85)86)37-45-20-12-10-13-21-45)74-59(83)52-23-14-17-35-77(52,8)39-46-24-26-47(27-25-46)70-57(81)49(22-18-33-69-65(67)89)73-64(88)66(30-19-31-66)63(87)68-32-15-11-16-34-76-54(79)28-29-55(76)80/h10,12-13,20-21,24-29,40-43,48-49,51-53,56H,9,11,14-19,22-23,30-39H2,1-8H3,(H8-,67,68,69,70,71,73,74,81,82,83,85,86,87,88,89)/t42-,43-,48+,49-,51+,52+,53+,56-,77?/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 1280.60 g/mol, XLogP of 4.72, 35 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 141491399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).