(2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C37H61N5O5 — CID 89234596

IUPAC(2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](COCC#CC#CCOC[C@@H](N)C1CCCCC1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C37H61N5O5/c1-27(39-5)34(43)41-33(37(2,3)4)36(45)42-22-16-21-32(42)35(44)40-31(29-19-12-9-13-20-29)26-47-24-15-7-6-14-23-46-25-30(38)28-17-10-8-11-18-28/h27-33,39H,8-13,16-26,38H2,1-5H3,(H,40,44)(H,41,43)/t27-,30+,31+,32-,33+/m0/s1
InChIKeyBNFKOXIHJWERSI-PSWIZSERSA-N
MW655.93 g/mol
LogP3.13
Rot. Bonds14

About (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 89234596) has the molecular formula C37H61N5O5 and a molecular weight of 655.93 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID89234596
Molecular FormulaC37H61N5O5
Molecular Weight655.93 g/mol
Exact Mass655.47
IUPAC Name(2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](COCC#CC#CCOC[C@@H](N)C1CCCCC1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C37H61N5O5/c1-27(39-5)34(43)41-33(37(2,3)4)36(45)42-22-16-21-32(42)35(44)40-31(29-19-12-9-13-20-29)26-47-24-15-7-6-14-23-46-25-30(38)28-17-10-8-11-18-28/h27-33,39H,8-13,16-26,38H2,1-5H3,(H,40,44)(H,41,43)/t27-,30+,31+,32-,33+/m0/s1
InChIKeyBNFKOXIHJWERSI-PSWIZSERSA-N
XLogP3.13
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.93
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 89234596) is (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](COCC#CC#CCOC[C@@H](N)C1CCCCC1)C1CCCCC1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BNFKOXIHJWERSI-PSWIZSERSA-N. The full InChI is InChI=1S/C37H61N5O5/c1-27(39-5)34(43)41-33(37(2,3)4)36(45)42-22-16-21-32(42)35(44)40-31(29-19-12-9-13-20-29)26-47-24-15-7-6-14-23-46-25-30(38)28-17-10-8-11-18-28/h27-33,39H,8-13,16-26,38H2,1-5H3,(H,40,44)(H,41,43)/t27-,30+,31+,32-,33+/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 655.93 g/mol, XLogP of 3.13, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[6-[(2S)-2-amino-2-cyclohexylethoxy]hexa-2,4-diynoxy]-1-cyclohexylethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89234596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).