[1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid

C27H39F3N6O7 — CID 134306105

IUPAC[1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid
SMILESCC(C)CC(NC(=O)C(Cc1cccc(C(F)(F)F)n1)NC(=O)O)C(=O)NC(C[C@@H]1CCNC1=O)C(O)C(=O)NC(C)C
InChIInChI=1S/C27H39F3N6O7/c1-13(2)10-18(23(39)34-17(11-15-8-9-31-22(15)38)21(37)25(41)32-14(3)4)35-24(40)19(36-26(42)43)12-16-6-5-7-20(33-16)27(28,29)30/h5-7,13-15,17-19,21,36-37H,8-12H2,1-4H3,(H,31,38)(H,32,41)(H,34,39)(H,35,40)(H,42,43)/t15-,17?,18?,19?,21?/m0/s1
InChIKeyPFZWFVFURPMUKE-MEOONVRBSA-N
MW616.64 g/mol
LogP0.71
Rot. Bonds14

About [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid

[1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid (PubChem CID 134306105) has the molecular formula C27H39F3N6O7 and a molecular weight of 616.64 g/mol. Its IUPAC name is [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid
PubChem CID134306105
Molecular FormulaC27H39F3N6O7
Molecular Weight616.64 g/mol
Exact Mass616.28
IUPAC Name[1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid
SMILESCC(C)CC(NC(=O)C(Cc1cccc(C(F)(F)F)n1)NC(=O)O)C(=O)NC(C[C@@H]1CCNC1=O)C(O)C(=O)NC(C)C
InChIInChI=1S/C27H39F3N6O7/c1-13(2)10-18(23(39)34-17(11-15-8-9-31-22(15)38)21(37)25(41)32-14(3)4)35-24(40)19(36-26(42)43)12-16-6-5-7-20(33-16)27(28,29)30/h5-7,13-15,17-19,21,36-37H,8-12H2,1-4H3,(H,31,38)(H,32,41)(H,34,39)(H,35,40)(H,42,43)/t15-,17?,18?,19?,21?/m0/s1
InChIKeyPFZWFVFURPMUKE-MEOONVRBSA-N
XLogP0.71
TPSA198.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 50.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid
CID 134306152
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
CID 155369588
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 155818923
[(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate
CID 134306154
(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 131704476
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 137348969
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
(3S)-3-amino-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-N-propan-2-ylbutanamide;hydrochloride
CID 134306097
(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 164889303
(2S)-2-[[(2S)-2-[[benzyl(cyclohexyl)carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 156883831

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid?
The IUPAC name of [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid (CID 134306105) is [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid?
The canonical SMILES for [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid is CC(C)CC(NC(=O)C(Cc1cccc(C(F)(F)F)n1)NC(=O)O)C(=O)NC(C[C@@H]1CCNC1=O)C(O)C(=O)NC(C)C.
What is the InChIKey of [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid?
The InChIKey is PFZWFVFURPMUKE-MEOONVRBSA-N. The full InChI is InChI=1S/C27H39F3N6O7/c1-13(2)10-18(23(39)34-17(11-15-8-9-31-22(15)38)21(37)25(41)32-14(3)4)35-24(40)19(36-26(42)43)12-16-6-5-7-20(33-16)27(28,29)30/h5-7,13-15,17-19,21,36-37H,8-12H2,1-4H3,(H,31,38)(H,32,41)(H,34,39)(H,35,40)(H,42,43)/t15-,17?,18?,19?,21?/m0/s1.
What are the key properties of [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid?
[1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid has a molecular weight of 616.64 g/mol, XLogP of 0.71, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[[3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 134306105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).