[(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid

C26H37F3N6O7S — CID 134306107

IUPAC[(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid
SMILESCCCCNC(=O)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1nc(C(F)(F)F)cs1)NC(=O)O)C(=O)[C@@H]1CCNC1=O
InChIInChI=1S/C26H37F3N6O7S/c1-4-5-7-30-19(36)10-15(21(37)14-6-8-31-22(14)38)32-23(39)16(9-13(2)3)33-24(40)17(34-25(41)42)11-20-35-18(12-43-20)26(27,28)29/h12-17,34H,4-11H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,40)(H,41,42)/t14-,15-,16-,17-/m0/s1
InChIKeyJRUNXZUNYIHMFM-QAETUUGQSA-N
MW634.68 g/mol
LogP1.37
Rot. Bonds16

About [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid (PubChem CID 134306107) has the molecular formula C26H37F3N6O7S and a molecular weight of 634.68 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid
PubChem CID134306107
Molecular FormulaC26H37F3N6O7S
Molecular Weight634.68 g/mol
Exact Mass634.24
IUPAC Name[(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid
SMILESCCCCNC(=O)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1nc(C(F)(F)F)cs1)NC(=O)O)C(=O)[C@@H]1CCNC1=O
InChIInChI=1S/C26H37F3N6O7S/c1-4-5-7-30-19(36)10-15(21(37)14-6-8-31-22(14)38)32-23(39)16(9-13(2)3)33-24(40)17(34-25(41)42)11-20-35-18(12-43-20)26(27,28)29/h12-17,34H,4-11H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,40)(H,41,42)/t14-,15-,16-,17-/m0/s1
InChIKeyJRUNXZUNYIHMFM-QAETUUGQSA-N
XLogP1.37
TPSA195.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid (CID 134306107) is [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid is CCCCNC(=O)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1nc(C(F)(F)F)cs1)NC(=O)O)C(=O)[C@@H]1CCNC1=O.
What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?
The InChIKey is JRUNXZUNYIHMFM-QAETUUGQSA-N. The full InChI is InChI=1S/C26H37F3N6O7S/c1-4-5-7-30-19(36)10-15(21(37)14-6-8-31-22(14)38)32-23(39)16(9-13(2)3)33-24(40)17(34-25(41)42)11-20-35-18(12-43-20)26(27,28)29/h12-17,34H,4-11H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,40)(H,41,42)/t14-,15-,16-,17-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid?
[(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid has a molecular weight of 634.68 g/mol, XLogP of 1.37, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[[(2S)-4-(butylamino)-1,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 134306107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).