1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride

C52H74Cl2N10O10 — CID 162099517

About 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride

1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 162099517) has the molecular formula C52H74Cl2N10O10 and a molecular weight of 1070.13 g/mol. Its IUPAC name is 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
• PubChem CID: 162099517
• Molecular Formula: C52H74Cl2N10O10
• Molecular Weight: 1070.13 g/mol
• Exact Mass: 1068.50
• IUPAC Name: 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
• SMILES: CN[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC)C(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)C.Cl.Cl
• InChI: InChI=1S/C52H72N10O10.2ClH/c1-29(2)43(59-47(67)39(27-63)53-7)51(71)61-25-37(23-41(61)49(69)55-31(5)33-16-11-9-12-17-33)57-45(65)35-20-15-21-36(22-35)46(66)58-38-24-42(50(70)56-32(6)34-18-13-10-14-19-34)62(26-38)52(72)44(30(3)4)60-48(68)40(28-64)54-8;;/h9-22,29-32,37-44,53-54,63-64H,23-28H2,1-8H3,(H,55,69)(H,56,70)(H,57,65)(H,58,66)(H,59,67)(H,60,68);2*1H/t31-,32-,37+,38+,39+,40+,41+,42+,43+,44+;;/m1../s1
• InChIKey: YGJZVMUOFGRINB-YLCXNSNVSA-N
• XLogP: 1.13
• TPSA: 279.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.13
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride?

The IUPAC name of 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride (CID 162099517) is 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride.

What is the SMILES notation for 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride?

The canonical SMILES for 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride is CN[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC)C(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)C.Cl.Cl.

What is the InChIKey of 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride?

The InChIKey is YGJZVMUOFGRINB-YLCXNSNVSA-N. The full InChI is InChI=1S/C52H72N10O10.2ClH/c1-29(2)43(59-47(67)39(27-63)53-7)51(71)61-25-37(23-41(61)49(69)55-31(5)33-16-11-9-12-17-33)57-45(65)35-20-15-21-36(22-35)46(66)58-38-24-42(50(70)56-32(6)34-18-13-10-14-19-34)62(26-38)52(72)44(30(3)4)60-48(68)40(28-64)54-8;;/h9-22,29-32,37-44,53-54,63-64H,23-28H2,1-8H3,(H,55,69)(H,56,70)(H,57,65)(H,58,66)(H,59,67)(H,60,68);2*1H/t31-,32-,37+,38+,39+,40+,41+,42+,43+,44+;;/m1../s1.

What are the key properties of 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride?

1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 1070.13 g/mol, XLogP of 1.13, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 162099517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).