(4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide

C27H41N5O5S2 — CID 59794461

IUPAC(4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide
SMILESC[C@@H](NC(=O)[C@H](CSCC1CCCCC1)NC(=O)[C@@H]1CSCN1C(=O)NC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H41N5O5S2/c1-18(20-10-12-21(13-11-20)32(36)37)28-24(33)22(15-38-14-19-8-6-5-7-9-19)29-25(34)23-16-39-17-31(23)26(35)30-27(2,3)4/h10-13,18-19,22-23H,5-9,14-17H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t18-,22+,23+/m1/s1
InChIKeyQJMFNLAGUVHJNS-LEOXJPRUSA-N
MW579.79 g/mol
LogP4.45
Rot. Bonds10

About (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide

(4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide (PubChem CID 59794461) has the molecular formula C27H41N5O5S2 and a molecular weight of 579.79 g/mol. Its IUPAC name is (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide
PubChem CID59794461
Molecular FormulaC27H41N5O5S2
Molecular Weight579.79 g/mol
Exact Mass579.25
IUPAC Name(4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide
SMILESC[C@@H](NC(=O)[C@H](CSCC1CCCCC1)NC(=O)[C@@H]1CSCN1C(=O)NC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H41N5O5S2/c1-18(20-10-12-21(13-11-20)32(36)37)28-24(33)22(15-38-14-19-8-6-5-7-9-19)29-25(34)23-16-39-17-31(23)26(35)30-27(2,3)4/h10-13,18-19,22-23H,5-9,14-17H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t18-,22+,23+/m1/s1
InChIKeyQJMFNLAGUVHJNS-LEOXJPRUSA-N
XLogP4.45
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.79
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide?
The IUPAC name of (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide (CID 59794461) is (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide.
What is the SMILES notation for (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide?
The canonical SMILES for (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide is C[C@@H](NC(=O)[C@H](CSCC1CCCCC1)NC(=O)[C@@H]1CSCN1C(=O)NC(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide?
The InChIKey is QJMFNLAGUVHJNS-LEOXJPRUSA-N. The full InChI is InChI=1S/C27H41N5O5S2/c1-18(20-10-12-21(13-11-20)32(36)37)28-24(33)22(15-38-14-19-8-6-5-7-9-19)29-25(34)23-16-39-17-31(23)26(35)30-27(2,3)4/h10-13,18-19,22-23H,5-9,14-17H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t18-,22+,23+/m1/s1.
What are the key properties of (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide?
(4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide has a molecular weight of 579.79 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide is sourced from PubChem (CID 59794461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).