benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate

C29H27N5O7 — CID 6734308

IUPACbenzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate
SMILESO=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C29H27N5O7/c35-26(16-32-28(37)20-10-12-22(13-11-20)34(39)40)31-17-27(36)33-25(29(38)41-18-19-6-2-1-3-7-19)14-21-15-30-24-9-5-4-8-23(21)24/h1-13,15,25,30H,14,16-18H2,(H,31,35)(H,32,37)(H,33,36)
InChIKeyZCYWYBNFOHZHAQ-UHFFFAOYSA-N
MW557.56 g/mol
LogP2.39
Rot. Bonds12

About benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate

benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate (PubChem CID 6734308) has the molecular formula C29H27N5O7 and a molecular weight of 557.56 g/mol. Its IUPAC name is benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate
PubChem CID6734308
Molecular FormulaC29H27N5O7
Molecular Weight557.56 g/mol
Exact Mass557.19
IUPAC Namebenzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate
SMILESO=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C29H27N5O7/c35-26(16-32-28(37)20-10-12-22(13-11-20)34(39)40)31-17-27(36)33-25(29(38)41-18-19-6-2-1-3-7-19)14-21-15-30-24-9-5-4-8-23(21)24/h1-13,15,25,30H,14,16-18H2,(H,31,35)(H,32,37)(H,33,36)
InChIKeyZCYWYBNFOHZHAQ-UHFFFAOYSA-N
XLogP2.39
TPSA172.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526570
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
(4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate
CID 23881908
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 69426258
benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 155523459
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3406519
N-[1-[[2-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
CID 73315910

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate?
The IUPAC name of benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate (CID 6734308) is benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate?
The canonical SMILES for benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate is O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate?
The InChIKey is ZCYWYBNFOHZHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O7/c35-26(16-32-28(37)20-10-12-22(13-11-20)34(39)40)31-17-27(36)33-25(29(38)41-18-19-6-2-1-3-7-19)14-21-15-30-24-9-5-4-8-23(21)24/h1-13,15,25,30H,14,16-18H2,(H,31,35)(H,32,37)(H,33,36).
What are the key properties of benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate?
benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate has a molecular weight of 557.56 g/mol, XLogP of 2.39, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 6734308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).