tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate

C29H31N3O5 — CID 91242803

IUPACtert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate
SMILESCC1=C(CC(N)(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31N3O5/c1-16-21(25(34)20-11-6-5-10-19(20)24(16)33)14-29(31,27(36)37-28(2,3)4)26(35)22(30)13-17-15-32-23-12-8-7-9-18(17)23/h5-12,15,22,32H,13-14,30-31H2,1-4H3/t22-,29?/m0/s1
InChIKeyXNGROHCGWANYDE-RBQQCVMASA-N
MW501.58 g/mol
LogP3.43
Rot. Bonds7

About tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate

tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate (PubChem CID 91242803) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate
PubChem CID91242803
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Nametert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate
SMILESCC1=C(CC(N)(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31N3O5/c1-16-21(25(34)20-11-6-5-10-19(20)24(16)33)14-29(31,27(36)37-28(2,3)4)26(35)22(30)13-17-15-32-23-12-8-7-9-18(17)23/h5-12,15,22,32H,13-14,30-31H2,1-4H3/t22-,29?/m0/s1
InChIKeyXNGROHCGWANYDE-RBQQCVMASA-N
XLogP3.43
TPSA145.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate
CID 67665355
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CID 170617478
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate?
The IUPAC name of tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate (CID 91242803) is tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate is CC1=C(CC(N)(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate?
The InChIKey is XNGROHCGWANYDE-RBQQCVMASA-N. The full InChI is InChI=1S/C29H31N3O5/c1-16-21(25(34)20-11-6-5-10-19(20)24(16)33)14-29(31,27(36)37-28(2,3)4)26(35)22(30)13-17-15-32-23-12-8-7-9-18(17)23/h5-12,15,22,32H,13-14,30-31H2,1-4H3/t22-,29?/m0/s1.
What are the key properties of tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate?
tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate has a molecular weight of 501.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,4-diamino-5-(1H-indol-3-yl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]-3-oxopentanoate is sourced from PubChem (CID 91242803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).