tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate

C21H29N5O5 — CID 53376350

IUPACtert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1N[C@H](C(=O)NNC(=O)[C@H](CO)NC(=O)OC(C)(C)C)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C21H29N5O5/c1-11-17-13(12-7-5-6-8-14(12)23-17)9-15(22-11)18(28)25-26-19(29)16(10-27)24-20(30)31-21(2,3)4/h5-8,11,15-16,22-23,27H,9-10H2,1-4H3,(H,24,30)(H,25,28)(H,26,29)/t11-,15-,16-/m0/s1
InChIKeyNFCHMUWQQAHNET-UVBJJODRSA-N
MW431.49 g/mol
LogP0.78
Rot. Bonds4

About tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate (PubChem CID 53376350) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
PubChem CID53376350
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nametert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1N[C@H](C(=O)NNC(=O)[C@H](CO)NC(=O)OC(C)(C)C)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C21H29N5O5/c1-11-17-13(12-7-5-6-8-14(12)23-17)9-15(22-11)18(28)25-26-19(29)16(10-27)24-20(30)31-21(2,3)4/h5-8,11,15-16,22-23,27H,9-10H2,1-4H3,(H,24,30)(H,25,28)(H,26,29)/t11-,15-,16-/m0/s1
InChIKeyNFCHMUWQQAHNET-UVBJJODRSA-N
XLogP0.78
TPSA144.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide
CID 156772304
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide
CID 167055305
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583
(2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 101084738
tert-butyl N-[(2R)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
CID 87558504
1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067071
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807
methyl 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate (CID 53376350) is tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate is C[C@@H]1N[C@H](C(=O)NNC(=O)[C@H](CO)NC(=O)OC(C)(C)C)Cc2c1[nH]c1ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is NFCHMUWQQAHNET-UVBJJODRSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-11-17-13(12-7-5-6-8-14(12)23-17)9-15(22-11)18(28)25-26-19(29)16(10-27)24-20(30)31-21(2,3)4/h5-8,11,15-16,22-23,27H,9-10H2,1-4H3,(H,24,30)(H,25,28)(H,26,29)/t11-,15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 431.49 g/mol, XLogP of 0.78, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53376350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).