(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide

C41H49N5O10 — CID 138964291

About (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 138964291) has the molecular formula C41H49N5O10 and a molecular weight of 771.87 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 138964291
• Molecular Formula: C41H49N5O10
• Molecular Weight: 771.87 g/mol
• Exact Mass: 771.35
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)cc1
• InChI: InChI=1S/C41H49N5O10/c42-29(19-24-12-16-27(17-13-24)55-41-36(50)35(49)34(48)33(22-47)56-41)40(54)46-18-6-11-32(46)39(53)45-31(21-26-15-14-25-9-4-5-10-28(25)26)38(52)44-30(37(43)51)20-23-7-2-1-3-8-23/h1-5,7-10,12-13,15-17,29-36,41,47-50H,6,11,14,18-22,42H2,(H2,43,51)(H,44,52)(H,45,53)/t29-,30-,31-,32-,33?,34+,35?,36?,41+/m0/s1
• InChIKey: YEOZTMWOWBDWTP-HVWIDGDWSA-N
• XLogP: -0.55
• TPSA: 247.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.87
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide (CID 138964291) is (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is YEOZTMWOWBDWTP-HVWIDGDWSA-N. The full InChI is InChI=1S/C41H49N5O10/c42-29(19-24-12-16-27(17-13-24)55-41-36(50)35(49)34(48)33(22-47)56-41)40(54)46-18-6-11-32(46)39(53)45-31(21-26-15-14-25-9-4-5-10-28(25)26)38(52)44-30(37(43)51)20-23-7-2-1-3-8-23/h1-5,7-10,12-13,15-17,29-36,41,47-50H,6,11,14,18-22,42H2,(H2,43,51)(H,44,52)(H,45,53)/t29-,30-,31-,32-,33?,34+,35?,36?,41+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 771.87 g/mol, XLogP of -0.55, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-inden-1-yl)-1-oxopropan-2-yl]-1-[(2S)-2-amino-3-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138964291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).