(2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride

C43H58Cl2N10O5S — CID 11764474

About (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride

(2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride (PubChem CID 11764474) has the molecular formula C43H58Cl2N10O5S and a molecular weight of 897.97 g/mol. Its IUPAC name is (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride
• PubChem CID: 11764474
• Molecular Formula: C43H58Cl2N10O5S
• Molecular Weight: 897.97 g/mol
• Exact Mass: 896.37
• IUPAC Name: (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)[C@@H](C)OCc1ccc(-c2ccc([C@@H](NC(=O)[C@@H](C)NC)C(=O)N3CCCC3)cc2)cc1.Cl.Cl
• InChI: InChI=1S/C43H56N10O5S.2ClH/c1-28(44-4)39(54)46-37(42(57)52-25-11-12-35(52)26-53-43(48-49-50-53)59-36-13-7-6-8-14-36)30(3)58-27-31-15-17-32(18-16-31)33-19-21-34(22-20-33)38(47-40(55)29(2)45-5)41(56)51-23-9-10-24-51;;/h6-8,13-22,28-30,35,37-38,44-45H,9-12,23-27H2,1-5H3,(H,46,54)(H,47,55);2*1H/t28-,29+,30+,35-,37-,38+;;/m0../s1
• InChIKey: LHXQFFVBLQGYOT-WWHRGOCJSA-N
• XLogP: 4.41
• TPSA: 175.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.97
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride?

The IUPAC name of (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride (CID 11764474) is (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride.

What is the SMILES notation for (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride?

The canonical SMILES for (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)[C@@H](C)OCc1ccc(-c2ccc([C@@H](NC(=O)[C@@H](C)NC)C(=O)N3CCCC3)cc2)cc1.Cl.Cl.

What is the InChIKey of (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride?

The InChIKey is LHXQFFVBLQGYOT-WWHRGOCJSA-N. The full InChI is InChI=1S/C43H56N10O5S.2ClH/c1-28(44-4)39(54)46-37(42(57)52-25-11-12-35(52)26-53-43(48-49-50-53)59-36-13-7-6-8-14-36)30(3)58-27-31-15-17-32(18-16-31)33-19-21-34(22-20-33)38(47-40(55)29(2)45-5)41(56)51-23-9-10-24-51;;/h6-8,13-22,28-30,35,37-38,44-45H,9-12,23-27H2,1-5H3,(H,46,54)(H,47,55);2*1H/t28-,29+,30+,35-,37-,38+;;/m0../s1.

What are the key properties of (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride?

(2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride has a molecular weight of 897.97 g/mol, XLogP of 4.41, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(methylamino)-N-[(1R)-1-[4-[4-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]phenyl]phenyl]-2-oxo-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride is sourced from PubChem (CID 11764474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).