(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-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-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 155615867) has the molecular formula C93H113N21O25S2 and a molecular weight of 1989.18 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-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-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID	155615867
Molecular Formula	C93H113N21O25S2
Molecular Weight	1989.18 g/mol
Exact Mass	1987.77
IUPAC Name	(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-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](C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC(=O)N1CCOC1[C@@H]1CC(=C)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc(N)c(C(=O)N3CC(=C)C[C@H]3C3OCCN3C(=O)OCC3c4ccccc4-c4ccccc43)cc2OC)cc1N)C(=O)O
InChI	InChI=1S/C93H113N21O25S2/c1-48-35-68(113(44-48)84(124)59-37-70(132-5)72(39-62(59)94)134-29-12-7-13-30-135-73-40-63(95)60(38-71(73)133-6)85(125)114-45-49(2)36-69(114)87-112(28-32-137-87)93(131)139-46-61-57-17-10-8-15-55(57)56-16-9-11-18-58(56)61)86-111(27-31-136-86)92(130)138-33-34-140-141-47-67(89(128)129)108-82(122)66(41-75(116)117)107-79(119)51(4)103-81(121)64(19-14-26-99-90(96)97)105-78(118)50(3)102-74(115)25-24-65(88(126)127)106-80(120)52-20-22-53(23-21-52)100-42-54-43-101-77-76(104-54)83(123)110-91(98)109-77/h8-11,15-18,20-23,37-40,43,50-51,61,64-69,86-87,100H,1-2,7,12-14,19,24-36,41-42,44-47,94-95H2,3-6H3,(H,102,115)(H,103,121)(H,105,118)(H,106,120)(H,107,119)(H,108,122)(H,116,117)(H,126,127)(H,128,129)(H4,96,97,99)(H3,98,101,109,110,123)/t50-,51-,64-,65-,66-,67-,68-,69-,86?,87?/m0/s1
InChIKey	BEEJXDDWSVHCEZ-XQWORZKUSA-N
XLogP	3.99
TPSA	665.10 Å²
H-Bond Donors	17
H-Bond Acceptors	32
Rotatable Bonds	47
Heavy Atoms	141
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.18
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-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-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 155615867) is (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-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-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-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-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-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](C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC(=O)N1CCOC1[C@@H]1CC(=C)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc(N)c(C(=O)N3CC(=C)C[C@H]3C3OCCN3C(=O)OCC3c4ccccc4-c4ccccc43)cc2OC)cc1N)C(=O)O.

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

The InChIKey is BEEJXDDWSVHCEZ-XQWORZKUSA-N. The full InChI is InChI=1S/C93H113N21O25S2/c1-48-35-68(113(44-48)84(124)59-37-70(132-5)72(39-62(59)94)134-29-12-7-13-30-135-73-40-63(95)60(38-71(73)133-6)85(125)114-45-49(2)36-69(114)87-112(28-32-137-87)93(131)139-46-61-57-17-10-8-15-55(57)56-16-9-11-18-58(56)61)86-111(27-31-136-86)92(130)138-33-34-140-141-47-67(89(128)129)108-82(122)66(41-75(116)117)107-79(119)51(4)103-81(121)64(19-14-26-99-90(96)97)105-78(118)50(3)102-74(115)25-24-65(88(126)127)106-80(120)52-20-22-53(23-21-52)100-42-54-43-101-77-76(104-54)83(123)110-91(98)109-77/h8-11,15-18,20-23,37-40,43,50-51,61,64-69,86-87,100H,1-2,7,12-14,19,24-36,41-42,44-47,94-95H2,3-6H3,(H,102,115)(H,103,121)(H,105,118)(H,106,120)(H,107,119)(H,108,122)(H,116,117)(H,126,127)(H,128,129)(H4,96,97,99)(H3,98,101,109,110,123)/t50-,51-,64-,65-,66-,67-,68-,69-,86?,87?/m0/s1.

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

Where does this data come from?

All data for (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[2-[(2S)-1-[2-amino-4-[5-[5-amino-4-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-oxazolidin-2-yl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-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 155615867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).