methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate

C31H40N6O8 — CID 145181532

IUPACmethyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C31H40N6O8/c1-31(2,3)45-30(43)33-11-5-6-26(39)36-24(15-20-17-34-23-8-7-21(38)16-22(20)23)28(41)35-18-27(40)37-25(29(42)44-4)14-19-9-12-32-13-10-19/h7-10,12-13,16-17,24-25,34,38H,5-6,11,14-15,18H2,1-4H3,(H,33,43)(H,35,41)(H,36,39)(H,37,40)/t24-,25-/m0/s1
InChIKeyMTJKNFKXMFETCT-DQEYMECFSA-N
MW624.70 g/mol
LogP1.62
Rot. Bonds14

About methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate

methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate (PubChem CID 145181532) has the molecular formula C31H40N6O8 and a molecular weight of 624.70 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate
PubChem CID145181532
Molecular FormulaC31H40N6O8
Molecular Weight624.70 g/mol
Exact Mass624.29
IUPAC Namemethyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C31H40N6O8/c1-31(2,3)45-30(43)33-11-5-6-26(39)36-24(15-20-17-34-23-8-7-21(38)16-22(20)23)28(41)35-18-27(40)37-25(29(42)44-4)14-19-9-12-32-13-10-19/h7-10,12-13,16-17,24-25,34,38H,5-6,11,14-15,18H2,1-4H3,(H,33,43)(H,35,41)(H,36,39)(H,37,40)/t24-,25-/m0/s1
InChIKeyMTJKNFKXMFETCT-DQEYMECFSA-N
XLogP1.62
TPSA200.84 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate with MolForge

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Related Compounds

4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 122661600
tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate
CID 57160079
(2S)-2-(4-aminobutanoylamino)-N-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-hydroxy-1H-indol-3-yl)butanamide
CID 134490438
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 122661596
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691
methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate
CID 67162195
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 100979445
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate (CID 145181532) is methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate is COC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate?
The InChIKey is MTJKNFKXMFETCT-DQEYMECFSA-N. The full InChI is InChI=1S/C31H40N6O8/c1-31(2,3)45-30(43)33-11-5-6-26(39)36-24(15-20-17-34-23-8-7-21(38)16-22(20)23)28(41)35-18-27(40)37-25(29(42)44-4)14-19-9-12-32-13-10-19/h7-10,12-13,16-17,24-25,34,38H,5-6,11,14-15,18H2,1-4H3,(H,33,43)(H,35,41)(H,36,39)(H,37,40)/t24-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate?
methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate has a molecular weight of 624.70 g/mol, XLogP of 1.62, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 145181532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).