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

C32H40N4O5S2 — CID 73354906

IUPAC(2R)-2-[(3S,4R)-1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-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)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIInChI=1S/C32H40N4O5S2/c1-20(2)16-26(30(39)34-24(29(38)33-3)17-21-10-5-4-6-11-21)43-27-19-35(18-25(27)42)28(37)14-9-15-36-31(40)22-12-7-8-13-23(22)32(36)41/h4-8,10-13,20,24-27,42H,9,14-19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,27-/m0/s1
InChIKeyQDPILJAKSNERSV-YAOOYPAMSA-N
MW624.83 g/mol
LogP3.19
Rot. Bonds13

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

(2R)-2-[(3S,4R)-1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 73354906) has the molecular formula C32H40N4O5S2 and a molecular weight of 624.83 g/mol. Its IUPAC name is (2R)-2-[(3S,4R)-1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-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-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID73354906
Molecular FormulaC32H40N4O5S2
Molecular Weight624.83 g/mol
Exact Mass624.24
IUPAC Name(2R)-2-[(3S,4R)-1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-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)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIInChI=1S/C32H40N4O5S2/c1-20(2)16-26(30(39)34-24(29(38)33-3)17-21-10-5-4-6-11-21)43-27-19-35(18-25(27)42)28(37)14-9-15-36-31(40)22-12-7-8-13-23(22)32(36)41/h4-8,10-13,20,24-27,42H,9,14-19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,27-/m0/s1
InChIKeyQDPILJAKSNERSV-YAOOYPAMSA-N
XLogP3.19
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.83
LogP ≤ 53.19
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-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-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-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 73354906) is (2R)-2-[(3S,4R)-1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-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-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-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-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-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)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1S.
What is the InChIKey of (2R)-2-[(3S,4R)-1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is QDPILJAKSNERSV-YAOOYPAMSA-N. The full InChI is InChI=1S/C32H40N4O5S2/c1-20(2)16-26(30(39)34-24(29(38)33-3)17-21-10-5-4-6-11-21)43-27-19-35(18-25(27)42)28(37)14-9-15-36-31(40)22-12-7-8-13-23(22)32(36)41/h4-8,10-13,20,24-27,42H,9,14-19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+,27-/m0/s1.
What are the key properties of (2R)-2-[(3S,4R)-1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
(2R)-2-[(3S,4R)-1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 624.83 g/mol, XLogP of 3.19, 13 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-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 73354906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).