(2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C24H31N9O7S — CID 118753017

About (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118753017) has the molecular formula C24H31N9O7S and a molecular weight of 589.64 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 118753017
• Molecular Formula: C24H31N9O7S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.21
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COc1c(C)cnc(Cn2cnc3c(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)nc(N)nc32)c1C
• InChI: InChI=1S/C24H31N9O7S/c1-11-6-27-14(12(2)19(11)40-3)8-33-10-29-18-20(33)31-24(26)32-22(18)41-9-15(21(37)28-7-17(35)36)30-16(34)5-4-13(25)23(38)39/h6,10,13,15H,4-5,7-9,25H2,1-3H3,(H,28,37)(H,30,34)(H,35,36)(H,38,39)(H2,26,31,32)/t13-,15-/m0/s1
• InChIKey: HCWKFWHRTPRJCB-ZFWWWQNUSA-N
• XLogP: -0.55
• TPSA: 250.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 118753017) is (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COc1c(C)cnc(Cn2cnc3c(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)nc(N)nc32)c1C.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HCWKFWHRTPRJCB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C24H31N9O7S/c1-11-6-27-14(12(2)19(11)40-3)8-33-10-29-18-20(33)31-24(26)32-22(18)41-9-15(21(37)28-7-17(35)36)30-16(34)5-4-13(25)23(38)39/h6,10,13,15H,4-5,7-9,25H2,1-3H3,(H,28,37)(H,30,34)(H,35,36)(H,38,39)(H2,26,31,32)/t13-,15-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 589.64 g/mol, XLogP of -0.55, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118753017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).