(2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid

C27H41N3O7 — CID 164533615

IUPAC(2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)o1
InChIInChI=1S/C27H41N3O7/c1-16-12-15-21(36-16)19-13-14-20(25(33)34)30(19)24(32)22(18-10-8-7-9-11-18)28-23(31)17(2)29(6)26(35)37-27(3,4)5/h12,15,17-20,22H,7-11,13-14H2,1-6H3,(H,28,31)(H,33,34)/t17-,19+,20-,22-/m0/s1
InChIKeyDHBUIEBOALOGED-UFGBVDADSA-N
MW519.64 g/mol
LogP4.03
Rot. Bonds7

About (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 164533615) has the molecular formula C27H41N3O7 and a molecular weight of 519.64 g/mol. Its IUPAC name is (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID164533615
Molecular FormulaC27H41N3O7
Molecular Weight519.64 g/mol
Exact Mass519.29
IUPAC Name(2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)o1
InChIInChI=1S/C27H41N3O7/c1-16-12-15-21(36-16)19-13-14-20(25(33)34)30(19)24(32)22(18-10-8-7-9-11-18)28-23(31)17(2)29(6)26(35)37-27(3,4)5/h12,15,17-20,22H,7-11,13-14H2,1-6H3,(H,28,31)(H,33,34)/t17-,19+,20-,22-/m0/s1
InChIKeyDHBUIEBOALOGED-UFGBVDADSA-N
XLogP4.03
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid (CID 164533615) is (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid is Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)o1.
What is the InChIKey of (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is DHBUIEBOALOGED-UFGBVDADSA-N. The full InChI is InChI=1S/C27H41N3O7/c1-16-12-15-21(36-16)19-13-14-20(25(33)34)30(19)24(32)22(18-10-8-7-9-11-18)28-23(31)17(2)29(6)26(35)37-27(3,4)5/h12,15,17-20,22H,7-11,13-14H2,1-6H3,(H,28,31)(H,33,34)/t17-,19+,20-,22-/m0/s1.
What are the key properties of (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 519.64 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164533615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).