(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid

C41H54N8O12S2 — CID 58590028

IUPAC(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCOCCOCCCNC(=O)CCOCCOCCNC(=O)Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)c2ncccc21
InChIInChI=1S/C41H54N8O12S2/c1-41(2)36(48(28-62-41)63(56,57)31-7-4-14-42-26-31)38(52)46-32(39(53)54)25-29-9-11-30(12-10-29)49-37-33(8-5-15-45-37)47(40(49)55)27-35(51)44-17-20-61-24-23-60-19-13-34(50)43-16-6-18-59-22-21-58-3/h4-5,7-12,14-15,26,32,36H,6,13,16-25,27-28H2,1-3H3,(H,43,50)(H,44,51)(H,46,52)(H,53,54)/t32-,36+/m0/s1
InChIKeyOUBMJZKUZMVNQM-LBHUVFDKSA-N
MW915.06 g/mol
LogP0.95
Rot. Bonds26

About (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid

(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid (PubChem CID 58590028) has the molecular formula C41H54N8O12S2 and a molecular weight of 915.06 g/mol. Its IUPAC name is (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid
PubChem CID58590028
Molecular FormulaC41H54N8O12S2
Molecular Weight915.06 g/mol
Exact Mass914.33
IUPAC Name(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCOCCOCCCNC(=O)CCOCCOCCNC(=O)Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)c2ncccc21
InChIInChI=1S/C41H54N8O12S2/c1-41(2)36(48(28-62-41)63(56,57)31-7-4-14-42-26-31)38(52)46-32(39(53)54)25-29-9-11-30(12-10-29)49-37-33(8-5-15-45-37)47(40(49)55)27-35(51)44-17-20-61-24-23-60-19-13-34(50)43-16-6-18-59-22-21-58-3/h4-5,7-12,14-15,26,32,36H,6,13,16-25,27-28H2,1-3H3,(H,43,50)(H,44,51)(H,46,52)(H,53,54)/t32-,36+/m0/s1
InChIKeyOUBMJZKUZMVNQM-LBHUVFDKSA-N
XLogP0.95
TPSA251.61 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.06
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid (CID 58590028) is (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid is COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)c2ncccc21.
What is the InChIKey of (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
The InChIKey is OUBMJZKUZMVNQM-LBHUVFDKSA-N. The full InChI is InChI=1S/C41H54N8O12S2/c1-41(2)36(48(28-62-41)63(56,57)31-7-4-14-42-26-31)38(52)46-32(39(53)54)25-29-9-11-30(12-10-29)49-37-33(8-5-15-45-37)47(40(49)55)27-35(51)44-17-20-61-24-23-60-19-13-34(50)43-16-6-18-59-22-21-58-3/h4-5,7-12,14-15,26,32,36H,6,13,16-25,27-28H2,1-3H3,(H,43,50)(H,44,51)(H,46,52)(H,53,54)/t32-,36+/m0/s1.
What are the key properties of (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid has a molecular weight of 915.06 g/mol, XLogP of 0.95, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 58590028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).