N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide

C29H36FN5O4 — CID 59890511

IUPACN-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)CCC1OCC(N)CO1
InChIInChI=1S/C29H36FN5O4/c1-19(24-16-32-25-5-3-2-4-23(24)25)28(26(36)10-11-27-38-17-21(31)18-39-27)33-29(37)35-14-12-34(13-15-35)22-8-6-20(30)7-9-22/h2-9,16,19,21,27-28,32H,10-15,17-18,31H2,1H3,(H,33,37)/t19-,21?,27?,28+/m0/s1
InChIKeyWREMMMNSPFCXLQ-GGXMUBAXSA-N
MW537.64 g/mol
LogP3.36
Rot. Bonds8

About N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide

N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 59890511) has the molecular formula C29H36FN5O4 and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID59890511
Molecular FormulaC29H36FN5O4
Molecular Weight537.64 g/mol
Exact Mass537.28
IUPAC NameN-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)CCC1OCC(N)CO1
InChIInChI=1S/C29H36FN5O4/c1-19(24-16-32-25-5-3-2-4-23(24)25)28(26(36)10-11-27-38-17-21(31)18-39-27)33-29(37)35-14-12-34(13-15-35)22-8-6-20(30)7-9-22/h2-9,16,19,21,27-28,32H,10-15,17-18,31H2,1H3,(H,33,37)/t19-,21?,27?,28+/m0/s1
InChIKeyWREMMMNSPFCXLQ-GGXMUBAXSA-N
XLogP3.36
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723685
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723715
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723629
methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723676
(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
CID 58723774
N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 58724039
N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 58723558
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
ethyl (2R,3S)-2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723914
N-[(3S)-1-[(5-amino-1,3-dioxan-2-yl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-phenylpiperidine-3-carboxamide
CID 59890552
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 87909418

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide (CID 59890511) is N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)CCC1OCC(N)CO1.
What is the InChIKey of N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is WREMMMNSPFCXLQ-GGXMUBAXSA-N. The full InChI is InChI=1S/C29H36FN5O4/c1-19(24-16-32-25-5-3-2-4-23(24)25)28(26(36)10-11-27-38-17-21(31)18-39-27)33-29(37)35-14-12-34(13-15-35)22-8-6-20(30)7-9-22/h2-9,16,19,21,27-28,32H,10-15,17-18,31H2,1H3,(H,33,37)/t19-,21?,27?,28+/m0/s1.
What are the key properties of N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?
N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59890511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).