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

C33H49N9O6S — CID 129073268

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

(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid (PubChem CID 129073268) has the molecular formula C33H49N9O6S and a molecular weight of 699.88 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
• PubChem CID: 129073268
• Molecular Formula: C33H49N9O6S
• Molecular Weight: 699.88 g/mol
• Exact Mass: 699.35
• IUPAC Name: (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCNC(=O)C[C@@H](SC[C@H](N)C(=O)O)C(=O)O)CC4)cc3OC)c12
• InChI: InChI=1S/C33H49N9O6S/c1-3-4-5-9-37-30-29-25(38-33(35)39-30)8-11-42(29)20-23-7-6-22(17-26(23)48-2)19-41-15-13-40(14-16-41)12-10-36-28(43)18-27(32(46)47)49-21-24(34)31(44)45/h6-8,11,17,24,27H,3-5,9-10,12-16,18-21,34H2,1-2H3,(H,36,43)(H,44,45)(H,46,47)(H3,35,37,38,39)/t24-,27+/m0/s1
• InChIKey: AUPLCYUOPJEUNB-RPLLCQBOSA-N
• XLogP: 1.89
• TPSA: 214.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.88
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid (CID 129073268) is (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid.

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

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

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

The InChIKey is AUPLCYUOPJEUNB-RPLLCQBOSA-N. The full InChI is InChI=1S/C33H49N9O6S/c1-3-4-5-9-37-30-29-25(38-33(35)39-30)8-11-42(29)20-23-7-6-22(17-26(23)48-2)19-41-15-13-40(14-16-41)12-10-36-28(43)18-27(32(46)47)49-21-24(34)31(44)45/h6-8,11,17,24,27H,3-5,9-10,12-16,18-21,34H2,1-2H3,(H,36,43)(H,44,45)(H,46,47)(H3,35,37,38,39)/t24-,27+/m0/s1.

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

(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid has a molecular weight of 699.88 g/mol, XLogP of 1.89, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 129073268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).