2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid

C70H100N16O14S2 — CID 158247140

About 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid

2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid (PubChem CID 158247140) has the molecular formula C70H100N16O14S2 and a molecular weight of 1453.80 g/mol. Its IUPAC name is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid
• PubChem CID: 158247140
• Molecular Formula: C70H100N16O14S2
• Molecular Weight: 1453.80 g/mol
• Exact Mass: 1452.70
• IUPAC Name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)CC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)CC4)ccc3OC)c12
• InChI: InChI=1S/2C35H50N8O7S/c1-3-4-5-12-38-33-32-26(39-35(37)40-33)11-13-43(32)21-24-18-23(9-10-28(24)50-2)20-41-14-16-42(17-15-41)30(45)8-6-7-27(44)29(19-31(46)47)51-22-25(36)34(48)49;1-3-4-5-12-38-32-31-27(39-35(37)40-32)11-13-43(31)21-24-18-23(9-10-28(24)50-2)20-41-14-16-42(17-15-41)30(45)8-6-7-25(44)19-29(34(48)49)51-22-26(36)33(46)47/h9-11,13,18,25,29H,3-8,12,14-17,19-22,36H2,1-2H3,(H,46,47)(H,48,49)(H3,37,38,39,40);9-11,13,18,26,29H,3-8,12,14-17,19-22,36H2,1-2H3,(H,46,47)(H,48,49)(H3,37,38,39,40)/t25-,29?;26-,29?/m00/s1
• InChIKey: GGGITGMKCULXCL-VXGPRFSQSA-N
• XLogP: 6.09
• TPSA: 438.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1453.80
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid?

The IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid (CID 158247140) is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid.

What is the SMILES notation for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid?

The canonical SMILES for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)CC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCCC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)CC4)ccc3OC)c12.

What is the InChIKey of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid?

The InChIKey is GGGITGMKCULXCL-VXGPRFSQSA-N. The full InChI is InChI=1S/2C35H50N8O7S/c1-3-4-5-12-38-33-32-26(39-35(37)40-33)11-13-43(32)21-24-18-23(9-10-28(24)50-2)20-41-14-16-42(17-15-41)30(45)8-6-7-27(44)29(19-31(46)47)51-22-25(36)34(48)49;1-3-4-5-12-38-32-31-27(39-35(37)40-32)11-13-43(31)21-24-18-23(9-10-28(24)50-2)20-41-14-16-42(17-15-41)30(45)8-6-7-25(44)19-29(34(48)49)51-22-26(36)33(46)47/h9-11,13,18,25,29H,3-8,12,14-17,19-22,36H2,1-2H3,(H,46,47)(H,48,49)(H3,37,38,39,40);9-11,13,18,26,29H,3-8,12,14-17,19-22,36H2,1-2H3,(H,46,47)(H,48,49)(H3,37,38,39,40)/t25-,29?;26-,29?/m00/s1.

What are the key properties of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid?

2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid has a molecular weight of 1453.80 g/mol, XLogP of 6.09, 42 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid;3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-4,8-dioxooctanoic acid is sourced from PubChem (CID 158247140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).