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

C36H47FN6O6 — CID 53242114

IUPAC(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(C(=O)N3CCOCC3)cccc21
InChIInChI=1S/C36H47FN6O6/c1-23(2)33(38)34(45)40-21-31(44)39-20-24-7-8-29(37)27(19-24)25-9-11-41(12-10-25)36(47)28-22-43(13-16-48-3)30-6-4-5-26(32(28)30)35(46)42-14-17-49-18-15-42/h4-8,19,22-23,25,33H,9-18,20-21,38H2,1-3H3,(H,39,44)(H,40,45)/t33-/m0/s1
InChIKeyQLQBXZZOHHQTBM-XIFFEERXSA-N
MW678.81 g/mol
LogP2.63
Rot. Bonds12

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

(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 53242114) has the molecular formula C36H47FN6O6 and a molecular weight of 678.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide
PubChem CID53242114
Molecular FormulaC36H47FN6O6
Molecular Weight678.81 g/mol
Exact Mass678.35
IUPAC Name(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(C(=O)N3CCOCC3)cccc21
InChIInChI=1S/C36H47FN6O6/c1-23(2)33(38)34(45)40-21-31(44)39-20-24-7-8-29(37)27(19-24)25-9-11-41(12-10-25)36(47)28-22-43(13-16-48-3)30-6-4-5-26(32(28)30)35(46)42-14-17-49-18-15-42/h4-8,19,22-23,25,33H,9-18,20-21,38H2,1-3H3,(H,39,44)(H,40,45)/t33-/m0/s1
InChIKeyQLQBXZZOHHQTBM-XIFFEERXSA-N
XLogP2.63
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.81
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide (CID 53242114) is (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide is COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CNC(=O)[C@@H](N)C(C)C)ccc3F)CC2)c2c(C(=O)N3CCOCC3)cccc21.
What is the InChIKey of (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is QLQBXZZOHHQTBM-XIFFEERXSA-N. The full InChI is InChI=1S/C36H47FN6O6/c1-23(2)33(38)34(45)40-21-31(44)39-20-24-7-8-29(37)27(19-24)25-9-11-41(12-10-25)36(47)28-22-43(13-16-48-3)30-6-4-5-26(32(28)30)35(46)42-14-17-49-18-15-42/h4-8,19,22-23,25,33H,9-18,20-21,38H2,1-3H3,(H,39,44)(H,40,45)/t33-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 678.81 g/mol, XLogP of 2.63, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 53242114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).