(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C133H186N22O28 — CID 139516290

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 139516290) has the molecular formula C133H186N22O28 and a molecular weight of 2541.08 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 139516290
• Molecular Formula: C133H186N22O28
• Molecular Weight: 2541.08 g/mol
• Exact Mass: 2539.38
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)NCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)(COCCC(=O)NCCOCCOCCOCCNC(=O)c3cccc(NC(=O)N[C@@H]4CN(C5CCCCC5)c5ccccc5N(CC(=O)C(C)(C)C)C4=O)c3)NC(=O)c3ccc(C4CCCCC(C5CCCCC5)CC4)cc3)c2)CN(C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C133H186N22O28/c1-131(2,3)112(156)86-154-110-38-20-18-36-108(110)152(103-32-12-8-13-33-103)84-106(125(154)167)147-129(171)144-100-30-22-28-97(80-100)120(162)139-59-68-177-74-78-179-76-72-175-66-57-137-116(160)53-62-182-89-133(151-123(165)96-44-42-94(43-45-96)93-27-17-16-26-92(40-41-93)91-24-10-7-11-25-91,88-181-61-52-115(159)136-56-65-174-71-70-173-64-55-135-114(158)51-50-105(127(169)170)146-122(164)95-46-48-99(49-47-95)141-82-102-83-142-119-118(143-102)124(166)150-128(134)149-119)90-183-63-54-117(161)138-58-67-176-73-77-180-79-75-178-69-60-140-121(163)98-29-23-31-101(81-98)145-130(172)148-107-85-153(104-34-14-9-15-35-104)109-37-19-21-39-111(109)155(126(107)168)87-113(157)132(4,5)6/h18-23,28-31,36-39,42-49,80-81,83,91-93,103-107,141H,7-17,24-27,32-35,40-41,50-79,82,84-90H2,1-6H3,(H,135,158)(H,136,159)(H,137,160)(H,138,161)(H,139,162)(H,140,163)(H,146,164)(H,151,165)(H,169,170)(H2,144,147,171)(H2,145,148,172)(H3,134,142,149,150,166)/t92?,93?,105-,106+,107?,133?/m0/s1
• InChIKey: CKRNGHVGLIJYLE-YMRZXMDZSA-N
• XLogP: 11.93
• TPSA: 644.71 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 73
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2541.08
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 139516290) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)NCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)(COCCC(=O)NCCOCCOCCOCCNC(=O)c3cccc(NC(=O)N[C@@H]4CN(C5CCCCC5)c5ccccc5N(CC(=O)C(C)(C)C)C4=O)c3)NC(=O)c3ccc(C4CCCCC(C5CCCCC5)CC4)cc3)c2)CN(C2CCCCC2)c2ccccc21.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is CKRNGHVGLIJYLE-YMRZXMDZSA-N. The full InChI is InChI=1S/C133H186N22O28/c1-131(2,3)112(156)86-154-110-38-20-18-36-108(110)152(103-32-12-8-13-33-103)84-106(125(154)167)147-129(171)144-100-30-22-28-97(80-100)120(162)139-59-68-177-74-78-179-76-72-175-66-57-137-116(160)53-62-182-89-133(151-123(165)96-44-42-94(43-45-96)93-27-17-16-26-92(40-41-93)91-24-10-7-11-25-91,88-181-61-52-115(159)136-56-65-174-71-70-173-64-55-135-114(158)51-50-105(127(169)170)146-122(164)95-46-48-99(49-47-95)141-82-102-83-142-119-118(143-102)124(166)150-128(134)149-119)90-183-63-54-117(161)138-58-67-176-73-77-180-79-75-178-69-60-140-121(163)98-29-23-31-101(81-98)145-130(172)148-107-85-153(104-34-14-9-15-35-104)109-37-19-21-39-111(109)155(126(107)168)87-113(157)132(4,5)6/h18-23,28-31,36-39,42-49,80-81,83,91-93,103-107,141H,7-17,24-27,32-35,40-41,50-79,82,84-90H2,1-6H3,(H,135,158)(H,136,159)(H,137,160)(H,138,161)(H,139,162)(H,140,163)(H,146,164)(H,151,165)(H,169,170)(H2,144,147,171)(H2,145,148,172)(H3,134,142,149,150,166)/t92?,93?,105-,106+,107?,133?/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 2541.08 g/mol, XLogP of 11.93, 73 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[3-[2-[[4-(4-cyclohexylcyclooctyl)benzoyl]amino]-3-[3-[2-[2-[2-[2-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 139516290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).