2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid

C43H66N10O10S2 — CID 129103731

About 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid

2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 129103731) has the molecular formula C43H66N10O10S2 and a molecular weight of 947.19 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid
• PubChem CID: 129103731
• Molecular Formula: C43H66N10O10S2
• Molecular Weight: 947.19 g/mol
• Exact Mass: 946.44
• IUPAC Name: 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCNC(=O)CCNC(=O)CC(CSCSC[C@H](N)C(=O)O)C(=O)O)CC4)cc3OC)c12
• InChI: InChI=1S/C43H66N10O10S2/c1-3-4-5-11-48-40-39-34(49-43(45)50-40)9-14-53(39)26-31-7-6-30(23-35(31)61-2)25-51-15-17-52(18-16-51)38(56)10-19-62-21-22-63-20-13-47-36(54)8-12-46-37(55)24-32(41(57)58)27-64-29-65-28-33(44)42(59)60/h6-7,9,14,23,32-33H,3-5,8,10-13,15-22,24-29,44H2,1-2H3,(H,46,55)(H,47,54)(H,57,58)(H,59,60)(H3,45,48,49,50)/t32?,33-/m0/s1
• InChIKey: GRRMLDPCEGIWRI-OBOZPERJSA-N
• XLogP: 2.29
• TPSA: 278.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.19
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid?

The IUPAC name of 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid (CID 129103731) is 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCNC(=O)CCNC(=O)CC(CSCSC[C@H](N)C(=O)O)C(=O)O)CC4)cc3OC)c12.

What is the InChIKey of 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid?

The InChIKey is GRRMLDPCEGIWRI-OBOZPERJSA-N. The full InChI is InChI=1S/C43H66N10O10S2/c1-3-4-5-11-48-40-39-34(49-43(45)50-40)9-14-53(39)26-31-7-6-30(23-35(31)61-2)25-51-15-17-52(18-16-51)38(56)10-19-62-21-22-63-20-13-47-36(54)8-12-46-37(55)24-32(41(57)58)27-64-29-65-28-33(44)42(59)60/h6-7,9,14,23,32-33H,3-5,8,10-13,15-22,24-29,44H2,1-2H3,(H,46,55)(H,47,54)(H,57,58)(H,59,60)(H3,45,48,49,50)/t32?,33-/m0/s1.

What are the key properties of 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid?

2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 947.19 g/mol, XLogP of 2.29, 32 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanylmethyl]-4-[[3-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129103731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).