(2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide

C34H44FN5O5 — CID 53260302

IUPAC(2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(C(=O)N3CCOCC3)cccc21
InChIInChI=1S/C34H44FN5O5/c1-22(2)31(36)32(41)37-20-23-7-8-28(35)26(19-23)24-9-11-38(12-10-24)34(43)27-21-40(13-16-44-3)29-6-4-5-25(30(27)29)33(42)39-14-17-45-18-15-39/h4-8,19,21-22,24,31H,9-18,20,36H2,1-3H3,(H,37,41)/t31-/m0/s1
InChIKeyXVUMFXXATQNHPZ-HKBQPEDESA-N
MW621.75 g/mol
LogP3.52
Rot. Bonds10

About (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide

(2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide (PubChem CID 53260302) has the molecular formula C34H44FN5O5 and a molecular weight of 621.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide
PubChem CID53260302
Molecular FormulaC34H44FN5O5
Molecular Weight621.75 g/mol
Exact Mass621.33
IUPAC Name(2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(C(=O)N3CCOCC3)cccc21
InChIInChI=1S/C34H44FN5O5/c1-22(2)31(36)32(41)37-20-23-7-8-28(35)26(19-23)24-9-11-38(12-10-24)34(43)27-21-40(13-16-44-3)29-6-4-5-25(30(27)29)33(42)39-14-17-45-18-15-39/h4-8,19,21-22,24,31H,9-18,20,36H2,1-3H3,(H,37,41)/t31-/m0/s1
InChIKeyXVUMFXXATQNHPZ-HKBQPEDESA-N
XLogP3.52
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.75
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide (CID 53260302) is (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide is COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(C(=O)N3CCOCC3)cccc21.
What is the InChIKey of (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide?
The InChIKey is XVUMFXXATQNHPZ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H44FN5O5/c1-22(2)31(36)32(41)37-20-23-7-8-28(35)26(19-23)24-9-11-38(12-10-24)34(43)27-21-40(13-16-44-3)29-6-4-5-25(30(27)29)33(42)39-14-17-45-18-15-39/h4-8,19,21-22,24,31H,9-18,20,36H2,1-3H3,(H,37,41)/t31-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide?
(2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide has a molecular weight of 621.75 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 53260302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).