tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate

C33H40N4O3 — CID 102020139

IUPACtert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H40N4O3/c1-33(2,3)40-32(39)29(15-9-10-20-34)37-31(38)30(21-25-22-35-28-14-8-7-13-27(25)28)36-26-18-16-24(17-19-26)23-11-5-4-6-12-23/h4-8,11-14,16-19,22,29-30,35-36H,9-10,15,20-21,34H2,1-3H3,(H,37,38)/t29-,30-/m0/s1
InChIKeyXGVCLWQZHMVIQE-KYJUHHDHSA-N
MW540.71 g/mol
LogP5.81
Rot. Bonds12

About tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate

tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate (PubChem CID 102020139) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
PubChem CID102020139
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Nametert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H40N4O3/c1-33(2,3)40-32(39)29(15-9-10-20-34)37-31(38)30(21-25-22-35-28-14-8-7-13-27(25)28)36-26-18-16-24(17-19-26)23-11-5-4-6-12-23/h4-8,11-14,16-19,22,29-30,35-36H,9-10,15,20-21,34H2,1-3H3,(H,37,38)/t29-,30-/m0/s1
InChIKeyXGVCLWQZHMVIQE-KYJUHHDHSA-N
XLogP5.81
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid
CID 18379932
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878
tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
CID 131724348
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 21106032
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10276355
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 170261620
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide
CID 71348064
(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458140
methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 173484441
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11284002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate (CID 102020139) is tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate is CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate?
The InChIKey is XGVCLWQZHMVIQE-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-33(2,3)40-32(39)29(15-9-10-20-34)37-31(38)30(21-25-22-35-28-14-8-7-13-27(25)28)36-26-18-16-24(17-19-26)23-11-5-4-6-12-23/h4-8,11-14,16-19,22,29-30,35-36H,9-10,15,20-21,34H2,1-3H3,(H,37,38)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate?
tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate has a molecular weight of 540.71 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate is sourced from PubChem (CID 102020139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).