3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride

C49H72Cl2N12O10 — CID 157166359

About 3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride

3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride (PubChem CID 157166359) has the molecular formula C49H72Cl2N12O10 and a molecular weight of 1060.09 g/mol. Its IUPAC name is 3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
• PubChem CID: 157166359
• Molecular Formula: C49H72Cl2N12O10
• Molecular Weight: 1060.09 g/mol
• Exact Mass: 1058.49
• IUPAC Name: 3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)OC)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)[C@@H](C)OC.Cl.Cl
• InChI: InChI=1S/C49H70N12O10.2ClH/c1-26(32-17-13-11-14-18-32)52-46(66)38-21-34(24-60(38)48(68)40(30(5)70-9)56-42(62)28(3)50-7)54-44(64)36-23-37(59-58-36)45(65)55-35-22-39(47(67)53-27(2)33-19-15-12-16-20-33)61(25-35)49(69)41(31(6)71-10)57-43(63)29(4)51-8;;/h11-20,23,26-31,34-35,38-41,50-51H,21-22,24-25H2,1-10H3,(H,52,66)(H,53,67)(H,54,64)(H,55,65)(H,56,62)(H,57,63)(H,58,59);2*1H/t26-,27-,28+,29+,30-,31-,34+,35+,38+,39+,40+,41+;;/m1../s1
• InChIKey: DFZDYNSIYKENCE-YEIPPPADSA-N
• XLogP: 0.66
• TPSA: 286.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.09
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride (CID 157166359) is 3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride.

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

The canonical SMILES for 3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)OC)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)[C@@H](C)OC.Cl.Cl.

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

The InChIKey is DFZDYNSIYKENCE-YEIPPPADSA-N. The full InChI is InChI=1S/C49H70N12O10.2ClH/c1-26(32-17-13-11-14-18-32)52-46(66)38-21-34(24-60(38)48(68)40(30(5)70-9)56-42(62)28(3)50-7)54-44(64)36-23-37(59-58-36)45(65)55-35-22-39(47(67)53-27(2)33-19-15-12-16-20-33)61(25-35)49(69)41(31(6)71-10)57-43(63)29(4)51-8;;/h11-20,23,26-31,34-35,38-41,50-51H,21-22,24-25H2,1-10H3,(H,52,66)(H,53,67)(H,54,64)(H,55,65)(H,56,62)(H,57,63)(H,58,59);2*1H/t26-,27-,28+,29+,30-,31-,34+,35+,38+,39+,40+,41+;;/m1../s1.

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

3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride has a molecular weight of 1060.09 g/mol, XLogP of 0.66, 22 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride is sourced from PubChem (CID 157166359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).