(2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C83H118N18O31S3 — CID 59197800

About (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 59197800) has the molecular formula C83H118N18O31S3 and a molecular weight of 1960.15 g/mol. Its IUPAC name is (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59197800
• Molecular Formula: C83H118N18O31S3
• Molecular Weight: 1960.15 g/mol
• Exact Mass: 1958.74
• IUPAC Name: (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic 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(NC(=O)[C@H](CC(=O)O)NC(=O)C(NC(=O)CC[C@@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C83H118N18O31S3/c1-9-13-60(111)131-38-101(79(124)61(40(5)10-2)94-74(120)53-14-11-12-25-100(53)8)54(39(3)4)31-57(132-42(7)104)78-92-51(36-133-78)73(119)88-46(29-43-15-21-48(105)22-16-43)28-41(6)70(116)98-99-83(129)130-26-27-134-135-37-52(81(127)128)91-76(122)63(68(115)66(113)56(107)35-103)95-72(118)50(30-59(109)110)90-75(121)62(67(114)65(112)55(106)34-102)93-58(108)24-23-49(80(125)126)89-71(117)44-17-19-45(20-18-44)85-32-47-33-86-69-64(87-47)77(123)97-82(84)96-69/h15-22,33,36,39-41,46,49-50,52-57,61-63,65-68,85,102-103,105-107,112-115H,9-14,23-32,34-35,37-38H2,1-8H3,(H,88,119)(H,89,117)(H,90,121)(H,91,122)(H,93,108)(H,94,120)(H,95,118)(H,98,116)(H,99,129)(H,109,110)(H,125,126)(H,127,128)(H3,84,86,96,97,123)/t40?,41-,46+,49+,50-,52+,53+,54+,55+,56+,57-,61-,62?,63?,65+,66+,67+,68+/m0/s1
• InChIKey: SICBKZONGBIQOC-PPMWTLHCSA-N
• XLogP: -2.95
• TPSA: 763.72 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 38
• Rotatable Bonds: 55
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.15
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	38

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)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 59197800) is (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic 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(NC(=O)[C@H](CC(=O)O)NC(=O)C(NC(=O)CC[C@@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is SICBKZONGBIQOC-PPMWTLHCSA-N. The full InChI is InChI=1S/C83H118N18O31S3/c1-9-13-60(111)131-38-101(79(124)61(40(5)10-2)94-74(120)53-14-11-12-25-100(53)8)54(39(3)4)31-57(132-42(7)104)78-92-51(36-133-78)73(119)88-46(29-43-15-21-48(105)22-16-43)28-41(6)70(116)98-99-83(129)130-26-27-134-135-37-52(81(127)128)91-76(122)63(68(115)66(113)56(107)35-103)95-72(118)50(30-59(109)110)90-75(121)62(67(114)65(112)55(106)34-102)93-58(108)24-23-49(80(125)126)89-71(117)44-17-19-45(20-18-44)85-32-47-33-86-69-64(87-47)77(123)97-82(84)96-69/h15-22,33,36,39-41,46,49-50,52-57,61-63,65-68,85,102-103,105-107,112-115H,9-14,23-32,34-35,37-38H2,1-8H3,(H,88,119)(H,89,117)(H,90,121)(H,91,122)(H,93,108)(H,94,120)(H,95,118)(H,98,116)(H,99,129)(H,109,110)(H,125,126)(H,127,128)(H3,84,86,96,97,123)/t40?,41-,46+,49+,50-,52+,53+,54+,55+,56+,57-,61-,62?,63?,65+,66+,67+,68+/m0/s1.

What are the key properties of (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1960.15 g/mol, XLogP of -2.95, 55 rotatable bonds, 24 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(3R,4S,5R)-1-[[(2S)-1-[[(3R,4S,5R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1S,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59197800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).