methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate

C22H33N5O6 — CID 52948226

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)Cc1cccnc1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C22H33N5O6/c1-14(25-16(3)28)20(30)27-18(21(31)26-15(2)22(32)33-4)9-5-6-11-24-19(29)12-17-8-7-10-23-13-17/h7-8,10,13-15,18H,5-6,9,11-12H2,1-4H3,(H,24,29)(H,25,28)(H,26,31)(H,27,30)/t14-,15-,18-/m0/s1
InChIKeyXTLPPPBSZIQBEH-MPGHIAIKSA-N
MW463.54 g/mol
LogP-0.40
Rot. Bonds13

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate (PubChem CID 52948226) has the molecular formula C22H33N5O6 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate
PubChem CID52948226
Molecular FormulaC22H33N5O6
Molecular Weight463.54 g/mol
Exact Mass463.24
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)Cc1cccnc1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C22H33N5O6/c1-14(25-16(3)28)20(30)27-18(21(31)26-15(2)22(32)33-4)9-5-6-11-24-19(29)12-17-8-7-10-23-13-17/h7-8,10,13-15,18H,5-6,9,11-12H2,1-4H3,(H,24,29)(H,25,28)(H,26,31)(H,27,30)/t14-,15-,18-/m0/s1
InChIKeyXTLPPPBSZIQBEH-MPGHIAIKSA-N
XLogP-0.40
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate (CID 52948226) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)Cc1cccnc1)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate?
The InChIKey is XTLPPPBSZIQBEH-MPGHIAIKSA-N. The full InChI is InChI=1S/C22H33N5O6/c1-14(25-16(3)28)20(30)27-18(21(31)26-15(2)22(32)33-4)9-5-6-11-24-19(29)12-17-8-7-10-23-13-17/h7-8,10,13-15,18H,5-6,9,11-12H2,1-4H3,(H,24,29)(H,25,28)(H,26,31)(H,27,30)/t14-,15-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate has a molecular weight of 463.54 g/mol, XLogP of -0.40, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 52948226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).