methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate

C21H28N4O4 — CID 51819746

IUPACmethyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)OC
InChIInChI=1S/C21H28N4O4/c1-4-14(2)18(20(27)29-3)23-21(28)25-11-9-24(10-12-25)19(26)17-13-15-7-5-6-8-16(15)22-17/h5-8,13-14,18,22H,4,9-12H2,1-3H3,(H,23,28)/t14-,18-/m1/s1
InChIKeyYSYRIPZQPKTNRF-RDTXWAMCSA-N
MW400.48 g/mol
LogP2.22
Rot. Bonds5

About methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate

methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate (PubChem CID 51819746) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
PubChem CID51819746
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)OC
InChIInChI=1S/C21H28N4O4/c1-4-14(2)18(20(27)29-3)23-21(28)25-11-9-24(10-12-25)19(26)17-13-15-7-5-6-8-16(15)22-17/h5-8,13-14,18,22H,4,9-12H2,1-3H3,(H,23,28)/t14-,18-/m1/s1
InChIKeyYSYRIPZQPKTNRF-RDTXWAMCSA-N
XLogP2.22
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

Devazepide
CID 443375
Rhetsinine
CID 99652
Bofutrelvir
CID 145343771
Ezm-0414
CID 146395245
[3H]Devazepide
CID 59751
5-fluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1H-indole-2-carboxamide
CID 16739265
N-methyl-N-phenyl-1H-indole-2-carboxamide
CID 821483
2-(piperazin-1-ylcarbonyl)-1H-indole
CID 921599
N-Benzyl-1H-indole-2-carboxamide
CID 8023988
methyl 1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2930961
(1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4060730
(5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4906599

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate (CID 51819746) is methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
The InChIKey is YSYRIPZQPKTNRF-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-14(2)18(20(27)29-3)23-21(28)25-11-9-24(10-12-25)19(26)17-13-15-7-5-6-8-16(15)22-17/h5-8,13-14,18,22H,4,9-12H2,1-3H3,(H,23,28)/t14-,18-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate has a molecular weight of 400.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 51819746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).