(4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane

C28H36N6O7 — CID 142168049

IUPAC(4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane
SMILESCC.Cc1cccc2c1N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C(=O)NC(/C=N/NC(N)=O)CC(=O)O)C2
InChIInChI=1S/C26H30N6O7.C2H6/c1-15-7-6-10-18-11-20(23(35)30-19(12-21(33)34)13-28-31-25(27)37)32(22(15)18)24(36)16(2)29-26(38)39-14-17-8-4-3-5-9-17;1-2/h3-10,13,16,19-20H,11-12,14H2,1-2H3,(H,29,38)(H,30,35)(H,33,34)(H3,27,31,37);1-2H3/b28-13+;/t16-,19?,20?;/m0./s1
InChIKeyNYUTYKCSZTYFSA-MTSQOQCVSA-N
MW568.63 g/mol
LogP2.21
Rot. Bonds10

About (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane

(4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane (PubChem CID 142168049) has the molecular formula C28H36N6O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane.

Molecular Properties

Compound Name(4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane
PubChem CID142168049
Molecular FormulaC28H36N6O7
Molecular Weight568.63 g/mol
Exact Mass568.26
IUPAC Name(4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane
SMILESCC.Cc1cccc2c1N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C(=O)NC(/C=N/NC(N)=O)CC(=O)O)C2
InChIInChI=1S/C26H30N6O7.C2H6/c1-15-7-6-10-18-11-20(23(35)30-19(12-21(33)34)13-28-31-25(27)37)32(22(15)18)24(36)16(2)29-26(38)39-14-17-8-4-3-5-9-17;1-2/h3-10,13,16,19-20H,11-12,14H2,1-2H3,(H,29,38)(H,30,35)(H,33,34)(H3,27,31,37);1-2H3/b28-13+;/t16-,19?,20?;/m0./s1
InChIKeyNYUTYKCSZTYFSA-MTSQOQCVSA-N
XLogP2.21
TPSA192.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid
CID 142168054
(4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid
CID 142168060
tert-butyl (3R,4E)-4-(carbamoylhydrazinylidene)-3-[[(2S,11S)-12-oxo-11-(phenylmethoxycarbonylamino)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]butanoate
CID 10167436
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13176835
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate
CID 67905788
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane?
The IUPAC name of (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane (CID 142168049) is (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane.
What is the SMILES notation for (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane?
The canonical SMILES for (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane is CC.Cc1cccc2c1N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C(=O)NC(/C=N/NC(N)=O)CC(=O)O)C2.
What is the InChIKey of (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane?
The InChIKey is NYUTYKCSZTYFSA-MTSQOQCVSA-N. The full InChI is InChI=1S/C26H30N6O7.C2H6/c1-15-7-6-10-18-11-20(23(35)30-19(12-21(33)34)13-28-31-25(27)37)32(22(15)18)24(36)16(2)29-26(38)39-14-17-8-4-3-5-9-17;1-2/h3-10,13,16,19-20H,11-12,14H2,1-2H3,(H,29,38)(H,30,35)(H,33,34)(H3,27,31,37);1-2H3/b28-13+;/t16-,19?,20?;/m0./s1.
What are the key properties of (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane?
(4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane has a molecular weight of 568.63 g/mol, XLogP of 2.21, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane is sourced from PubChem (CID 142168049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).