(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid

C25H31FN4O7S — CID 167331689

IUPAC(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid
SMILESC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3c(F)cccc3[nH]1)C1CC1)C2(C)C)C(O)S(=O)(=O)O
InChIInChI=1S/C25H31FN4O7S/c1-11(24(34)38(35,36)37)27-22(32)20-18-14(25(18,2)3)10-30(20)23(33)19(12-7-8-12)29-21(31)17-9-13-15(26)5-4-6-16(13)28-17/h4-6,9,11-12,14,18-20,24,28,34H,7-8,10H2,1-3H3,(H,27,32)(H,29,31)(H,35,36,37)/t11-,14-,18-,19-,20-,24?/m0/s1
InChIKeyMYPKPAYSJZFPFZ-KVDZINDDSA-N
MW550.61 g/mol
LogP1.01
Rot. Bonds8

About (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid

(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid (PubChem CID 167331689) has the molecular formula C25H31FN4O7S and a molecular weight of 550.61 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid
PubChem CID167331689
Molecular FormulaC25H31FN4O7S
Molecular Weight550.61 g/mol
Exact Mass550.19
IUPAC Name(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid
SMILESC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3c(F)cccc3[nH]1)C1CC1)C2(C)C)C(O)S(=O)(=O)O
InChIInChI=1S/C25H31FN4O7S/c1-11(24(34)38(35,36)37)27-22(32)20-18-14(25(18,2)3)10-30(20)23(33)19(12-7-8-12)29-21(31)17-9-13-15(26)5-4-6-16(13)28-17/h4-6,9,11-12,14,18-20,24,28,34H,7-8,10H2,1-3H3,(H,27,32)(H,29,31)(H,35,36,37)/t11-,14-,18-,19-,20-,24?/m0/s1
InChIKeyMYPKPAYSJZFPFZ-KVDZINDDSA-N
XLogP1.01
TPSA168.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic 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)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid
CID 167331608
N-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide
CID 167331645
N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide
CID 166156722
(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
CID 177107703
sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate
CID 177107710
N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 166156750
N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 167331582
sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate
CID 177107716
N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-1H-indole-2-carboxamide
CID 166157074
N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156955
N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 166156660
N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 166157236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid?
The IUPAC name of (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid (CID 167331689) is (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid?
The canonical SMILES for (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid is C[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3c(F)cccc3[nH]1)C1CC1)C2(C)C)C(O)S(=O)(=O)O.
What is the InChIKey of (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid?
The InChIKey is MYPKPAYSJZFPFZ-KVDZINDDSA-N. The full InChI is InChI=1S/C25H31FN4O7S/c1-11(24(34)38(35,36)37)27-22(32)20-18-14(25(18,2)3)10-30(20)23(33)19(12-7-8-12)29-21(31)17-9-13-15(26)5-4-6-16(13)28-17/h4-6,9,11-12,14,18-20,24,28,34H,7-8,10H2,1-3H3,(H,27,32)(H,29,31)(H,35,36,37)/t11-,14-,18-,19-,20-,24?/m0/s1.
What are the key properties of (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid?
(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid has a molecular weight of 550.61 g/mol, XLogP of 1.01, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 167331689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).