(2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide

C29H29N5O5S — CID 11693218

IUPAC(2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H29N5O5S/c1-18(35)30-25(16-19-7-3-2-4-8-19)29(37)33-24(28-31-22-9-5-6-10-23(22)32-28)15-20-11-13-21(14-12-20)26-17-27(36)34-40(26,38)39/h2-14,24-26H,15-17H2,1H3,(H,30,35)(H,31,32)(H,33,37)(H,34,36)/t24-,25-,26-/m0/s1
InChIKeyDLGIAAKQWIJBHK-GSDHBNRESA-N
MW559.65 g/mol
LogP2.60
Rot. Bonds9

About (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide (PubChem CID 11693218) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide
PubChem CID11693218
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Name(2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H29N5O5S/c1-18(35)30-25(16-19-7-3-2-4-8-19)29(37)33-24(28-31-22-9-5-6-10-23(22)32-28)15-20-11-13-21(14-12-20)26-17-27(36)34-40(26,38)39/h2-14,24-26H,15-17H2,1H3,(H,30,35)(H,31,32)(H,33,37)(H,34,36)/t24-,25-,26-/m0/s1
InChIKeyDLGIAAKQWIJBHK-GSDHBNRESA-N
XLogP2.60
TPSA150.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide (CID 11693218) is (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide?
The InChIKey is DLGIAAKQWIJBHK-GSDHBNRESA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-18(35)30-25(16-19-7-3-2-4-8-19)29(37)33-24(28-31-22-9-5-6-10-23(22)32-28)15-20-11-13-21(14-12-20)26-17-27(36)34-40(26,38)39/h2-14,24-26H,15-17H2,1H3,(H,30,35)(H,31,32)(H,33,37)(H,34,36)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide?
(2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide has a molecular weight of 559.65 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 11693218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).