(2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

C30H36N4O5S2 — CID 73350415

IUPAC(2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIInChI=1S/C30H36N4O5S2/c1-18(2)13-24(28(37)32-22(27(36)31-3)14-19-9-5-4-6-10-19)41-25-16-33(15-23(25)40)26(35)17-34-29(38)20-11-7-8-12-21(20)30(34)39/h4-12,18,22-25,40H,13-17H2,1-3H3,(H,31,36)(H,32,37)/t22-,23+,24+,25-/m0/s1
InChIKeyKJNZDUKNEQXTSO-LIONHTAISA-N
MW596.78 g/mol
LogP2.41
Rot. Bonds11

About (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

(2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 73350415) has the molecular formula C30H36N4O5S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID73350415
Molecular FormulaC30H36N4O5S2
Molecular Weight596.78 g/mol
Exact Mass596.21
IUPAC Name(2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIInChI=1S/C30H36N4O5S2/c1-18(2)13-24(28(37)32-22(27(36)31-3)14-19-9-5-4-6-10-19)41-25-16-33(15-23(25)40)26(35)17-34-29(38)20-11-7-8-12-21(20)30(34)39/h4-12,18,22-25,40H,13-17H2,1-3H3,(H,31,36)(H,32,37)/t22-,23+,24+,25-/m0/s1
InChIKeyKJNZDUKNEQXTSO-LIONHTAISA-N
XLogP2.41
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.78
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 73350415) is (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1S.
What is the InChIKey of (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is KJNZDUKNEQXTSO-LIONHTAISA-N. The full InChI is InChI=1S/C30H36N4O5S2/c1-18(2)13-24(28(37)32-22(27(36)31-3)14-19-9-5-4-6-10-19)41-25-16-33(15-23(25)40)26(35)17-34-29(38)20-11-7-8-12-21(20)30(34)39/h4-12,18,22-25,40H,13-17H2,1-3H3,(H,31,36)(H,32,37)/t22-,23+,24+,25-/m0/s1.
What are the key properties of (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
(2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 596.78 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 73350415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).