N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C21H29N5O6S — CID 167473248

IUPACN-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESC=CS(=O)(=O)N(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C21H29N5O6S/c1-5-33(30,31)26(10-9-19(22)27)25-21(29)16(11-13(2)3)24-20(28)17-12-14-15(23-17)7-6-8-18(14)32-4/h5-8,12-13,16,23H,1,9-11H2,2-4H3,(H2,22,27)(H,24,28)(H,25,29)/t16-/m0/s1
InChIKeySBKVUVKMNVKUEP-INIZCTEOSA-N
MW479.56 g/mol
LogP1.00
Rot. Bonds12

About N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 167473248) has the molecular formula C21H29N5O6S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID167473248
Molecular FormulaC21H29N5O6S
Molecular Weight479.56 g/mol
Exact Mass479.18
IUPAC NameN-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESC=CS(=O)(=O)N(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C21H29N5O6S/c1-5-33(30,31)26(10-9-19(22)27)25-21(29)16(11-13(2)3)24-20(28)17-12-14-15(23-17)7-6-8-18(14)32-4/h5-8,12-13,16,23H,1,9-11H2,2-4H3,(H2,22,27)(H,24,28)(H,25,29)/t16-/m0/s1
InChIKeySBKVUVKMNVKUEP-INIZCTEOSA-N
XLogP1.00
TPSA163.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate
CID 167473261
N-[1-[[1-chloro-6-(dimethylamino)-2,6-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 72989602
N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide
CID 143239747
N-[(2S)-1-[(2-amino-2-oxo-1-pyridin-3-ylethyl)amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162478789
N-(1-aminopropan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 110833457
N-[1-[[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166840713
4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 165384318
methyl 3-(1H-imidazol-5-yl)-2-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoate
CID 175458583
N-[1-[[1-amino-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744988
N-[(2R)-1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166611577
N-[1-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744875
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 167473248) is N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is C=CS(=O)(=O)N(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is SBKVUVKMNVKUEP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O6S/c1-5-33(30,31)26(10-9-19(22)27)25-21(29)16(11-13(2)3)24-20(28)17-12-14-15(23-17)7-6-8-18(14)32-4/h5-8,12-13,16,23H,1,9-11H2,2-4H3,(H2,22,27)(H,24,28)(H,25,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 1.00, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 167473248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).