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

C21H28N4O4 — CID 42108624

IUPACmethyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)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)16-13-22-17-8-6-5-7-15(16)17/h5-8,13-14,18,22H,4,9-12H2,1-3H3,(H,23,28)/t14-,18-/m0/s1
InChIKeyHXNMAHHBUDFEQE-KSSFIOAISA-N
MW400.48 g/mol
LogP2.22
Rot. Bonds5

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

methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate (PubChem CID 42108624) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
PubChem CID42108624
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)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)16-13-22-17-8-6-5-7-15(16)17/h5-8,13-14,18,22H,4,9-12H2,1-3H3,(H,23,28)/t14-,18-/m0/s1
InChIKeyHXNMAHHBUDFEQE-KSSFIOAISA-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 (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
CID 92508435
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide
CID 73258652
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
[4-[3-(butan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 56995711
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 47087719
methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate
CID 7646734
N-butan-2-yl-1H-indole-3-carboxamide
CID 43399203
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate (CID 42108624) is methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
The InChIKey is HXNMAHHBUDFEQE-KSSFIOAISA-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)16-13-22-17-8-6-5-7-15(16)17/h5-8,13-14,18,22H,4,9-12H2,1-3H3,(H,23,28)/t14-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[4-(1H-indole-3-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 (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 42108624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).