[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate

C24H35N3O5 — CID 101070794

IUPAC[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate
SMILESCC(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-15(2)21(27(7)23(30)32-24(4,5)6)22(29)26-18(14-31-16(3)28)12-17-13-25-20-11-9-8-10-19(17)20/h8-11,13,15,18,21,25H,12,14H2,1-7H3,(H,26,29)/t18-,21-/m0/s1
InChIKeyYWUYWYWTXGYIFE-RXVVDRJESA-N
MW445.56 g/mol
LogP3.65
Rot. Bonds8

About [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate

[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate (PubChem CID 101070794) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate
PubChem CID101070794
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate
SMILESCC(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-15(2)21(27(7)23(30)32-24(4,5)6)22(29)26-18(14-31-16(3)28)12-17-13-25-20-11-9-8-10-19(17)20/h8-11,13,15,18,21,25H,12,14H2,1-7H3,(H,26,29)/t18-,21-/m0/s1
InChIKeyYWUYWYWTXGYIFE-RXVVDRJESA-N
XLogP3.65
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
CID 101193905
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate
CID 11038797
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
(3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
CID 70202705
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
CID 174331721
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate?
The IUPAC name of [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate (CID 101070794) is [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate.
What is the SMILES notation for [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate?
The canonical SMILES for [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate is CC(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate?
The InChIKey is YWUYWYWTXGYIFE-RXVVDRJESA-N. The full InChI is InChI=1S/C24H35N3O5/c1-15(2)21(27(7)23(30)32-24(4,5)6)22(29)26-18(14-31-16(3)28)12-17-13-25-20-11-9-8-10-19(17)20/h8-11,13,15,18,21,25H,12,14H2,1-7H3,(H,26,29)/t18-,21-/m0/s1.
What are the key properties of [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate?
[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate has a molecular weight of 445.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate is sourced from PubChem (CID 101070794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).