2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid

C43H67N13O10S — CID 129099287

About 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid

2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid (PubChem CID 129099287) has the molecular formula C43H67N13O10S and a molecular weight of 958.16 g/mol. Its IUPAC name is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid
• PubChem CID: 129099287
• Molecular Formula: C43H67N13O10S
• Molecular Weight: 958.16 g/mol
• Exact Mass: 957.49
• IUPAC Name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)NCCOCCOCCOCCN5C=C(CNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)NN5)CC4)cc3OC)c12
• InChI: InChI=1S/C43H67N13O10S/c1-3-4-5-9-46-39-38-34(49-42(45)50-39)8-11-55(38)27-31-7-6-30(23-35(31)63-2)26-53-12-14-54(15-13-53)43(62)47-10-17-64-19-21-66-22-20-65-18-16-56-28-32(51-52-56)25-48-37(57)24-36(41(60)61)67-29-33(44)40(58)59/h6-8,11,23,28,33,36,51-52H,3-5,9-10,12-22,24-27,29,44H2,1-2H3,(H,47,62)(H,48,57)(H,58,59)(H,60,61)(H3,45,46,49,50)/t33-,36?/m0/s1
• InChIKey: WALZBJXRFARNCJ-LUEXLKCISA-N
• XLogP: 0.82
• TPSA: 298.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.16
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid (CID 129099287) is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)NCCOCCOCCOCCN5C=C(CNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)NN5)CC4)cc3OC)c12.

What is the InChIKey of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid?

The InChIKey is WALZBJXRFARNCJ-LUEXLKCISA-N. The full InChI is InChI=1S/C43H67N13O10S/c1-3-4-5-9-46-39-38-34(49-42(45)50-39)8-11-55(38)27-31-7-6-30(23-35(31)63-2)26-53-12-14-54(15-13-53)43(62)47-10-17-64-19-21-66-22-20-65-18-16-56-28-32(51-52-56)25-48-37(57)24-36(41(60)61)67-29-33(44)40(58)59/h6-8,11,23,28,33,36,51-52H,3-5,9-10,12-22,24-27,29,44H2,1-2H3,(H,47,62)(H,48,57)(H,58,59)(H,60,61)(H3,45,46,49,50)/t33-,36?/m0/s1.

What are the key properties of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid?

2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 958.16 g/mol, XLogP of 0.82, 31 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 129099287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).