(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C110H123N21O30S2 — CID 131977301

About (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 131977301) has the molecular formula C110H123N21O30S2 and a molecular weight of 2283.44 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 131977301
• Molecular Formula: C110H123N21O30S2
• Molecular Weight: 2283.44 g/mol
• Exact Mass: 2281.82
• IUPAC Name: (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC=O)C(=O)N[C@@H](CSSCCOC(=O)Nc1cc(OCCCCCOc2cc(N)c(C(=O)N3CC(=C)C[C@H]3C3OCCN3C(=O)OCC3c4ccccc4-c4ccccc43)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@H]1C1OCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C110H123N21O30S2/c1-58-43-83(102-128(34-39-157-102)109(151)160-55-73-67-21-10-6-17-63(67)64-18-7-11-22-68(64)73)130(53-58)100(144)71-45-85(153-3)87(47-75(71)111)155-37-14-5-15-38-156-88-48-79(72(46-86(88)154-4)101(145)131-54-59(2)44-84(131)103-129(35-40-158-103)110(152)161-56-74-69-23-12-8-19-65(69)66-20-9-13-24-70(66)74)125-108(150)159-41-42-162-163-57-82(105(148)149)124-96(140)77(32-36-132)121-98(142)81(50-91(136)137)123-95(139)76(25-16-33-115-106(112)113)120-97(141)80(49-90(134)135)119-89(133)31-30-78(104(146)147)122-94(138)60-26-28-61(29-27-60)116-51-62-52-117-93-92(118-62)99(143)127-107(114)126-93/h6-13,17-24,26-29,36,45-48,52,73-74,76-78,80-84,102-103,116H,1-2,5,14-16,25,30-35,37-44,49-51,53-57,111H2,3-4H3,(H,119,133)(H,120,141)(H,121,142)(H,122,138)(H,123,139)(H,124,140)(H,125,150)(H,134,135)(H,136,137)(H,146,147)(H,148,149)(H4,112,113,115)(H3,114,117,126,127,143)/t76-,77-,78-,80-,81-,82-,83-,84-,102?,103?/m0/s1
• InChIKey: FYDKZOAEAOILHD-XZMYSVHASA-N
• XLogP: 6.79
• TPSA: 731.78 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 54
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2283.44
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 131977301) is (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-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 (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC=O)C(=O)N[C@@H](CSSCCOC(=O)Nc1cc(OCCCCCOc2cc(N)c(C(=O)N3CC(=C)C[C@H]3C3OCCN3C(=O)OCC3c4ccccc4-c4ccccc43)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@H]1C1OCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is FYDKZOAEAOILHD-XZMYSVHASA-N. The full InChI is InChI=1S/C110H123N21O30S2/c1-58-43-83(102-128(34-39-157-102)109(151)160-55-73-67-21-10-6-17-63(67)64-18-7-11-22-68(64)73)130(53-58)100(144)71-45-85(153-3)87(47-75(71)111)155-37-14-5-15-38-156-88-48-79(72(46-86(88)154-4)101(145)131-54-59(2)44-84(131)103-129(35-40-158-103)110(152)161-56-74-69-23-12-8-19-65(69)66-20-9-13-24-70(66)74)125-108(150)159-41-42-162-163-57-82(105(148)149)124-96(140)77(32-36-132)121-98(142)81(50-91(136)137)123-95(139)76(25-16-33-115-106(112)113)120-97(141)80(49-90(134)135)119-89(133)31-30-78(104(146)147)122-94(138)60-26-28-61(29-27-60)116-51-62-52-117-93-92(118-62)99(143)127-107(114)126-93/h6-13,17-24,26-29,36,45-48,52,73-74,76-78,80-84,102-103,116H,1-2,5,14-16,25,30-35,37-44,49-51,53-57,111H2,3-4H3,(H,119,133)(H,120,141)(H,121,142)(H,122,138)(H,123,139)(H,124,140)(H,125,150)(H,134,135)(H,136,137)(H,146,147)(H,148,149)(H4,112,113,115)(H3,114,117,126,127,143)/t76-,77-,78-,80-,81-,82-,83-,84-,102?,103?/m0/s1.

What are the key properties of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 2283.44 g/mol, XLogP of 6.79, 54 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[5-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131977301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).