1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride

C40H58Cl2N6O7 — CID 156628861

IUPAC1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride
SMILESCC[C@@H](CC(=O)OC(C)OC(=O)N(C)c1ncccc1COC(=O)CNC)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1.Cl.Cl
InChIInChI=1S/C40H56N6O7.2ClH/c1-10-30(21-36(47)52-29(7)53-40(50)45(9)38-32(12-11-19-42-38)25-51-37(48)22-41-8)31-15-18-35(46(23-26(2)3)24-27(4)5)34(20-31)44-39(49)43-33-16-13-28(6)14-17-33;;/h11-20,26-27,29-30,41H,10,21-25H2,1-9H3,(H2,43,44,49);2*1H/t29?,30-;;/m0../s1
InChIKeyGGXPMJCWAYGOKJ-OJNLWRNGSA-N
MW805.84 g/mol
LogP8.30
Rot. Bonds18

About 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride

1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride (PubChem CID 156628861) has the molecular formula C40H58Cl2N6O7 and a molecular weight of 805.84 g/mol. Its IUPAC name is 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride.

Molecular Properties

Compound Name1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride
PubChem CID156628861
Molecular FormulaC40H58Cl2N6O7
Molecular Weight805.84 g/mol
Exact Mass804.37
IUPAC Name1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride
SMILESCC[C@@H](CC(=O)OC(C)OC(=O)N(C)c1ncccc1COC(=O)CNC)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1.Cl.Cl
InChIInChI=1S/C40H56N6O7.2ClH/c1-10-30(21-36(47)52-29(7)53-40(50)45(9)38-32(12-11-19-42-38)25-51-37(48)22-41-8)31-15-18-35(46(23-26(2)3)24-27(4)5)34(20-31)44-39(49)43-33-16-13-28(6)14-17-33;;/h11-20,26-27,29-30,41H,10,21-25H2,1-9H3,(H2,43,44,49);2*1H/t29?,30-;;/m0../s1
InChIKeyGGXPMJCWAYGOKJ-OJNLWRNGSA-N
XLogP8.30
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.84
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride?
The IUPAC name of 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride (CID 156628861) is 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride.
What is the SMILES notation for 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride?
The canonical SMILES for 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride is CC[C@@H](CC(=O)OC(C)OC(=O)N(C)c1ncccc1COC(=O)CNC)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1.Cl.Cl.
What is the InChIKey of 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride?
The InChIKey is GGXPMJCWAYGOKJ-OJNLWRNGSA-N. The full InChI is InChI=1S/C40H56N6O7.2ClH/c1-10-30(21-36(47)52-29(7)53-40(50)45(9)38-32(12-11-19-42-38)25-51-37(48)22-41-8)31-15-18-35(46(23-26(2)3)24-27(4)5)34(20-31)44-39(49)43-33-16-13-28(6)14-17-33;;/h11-20,26-27,29-30,41H,10,21-25H2,1-9H3,(H2,43,44,49);2*1H/t29?,30-;;/m0../s1.
What are the key properties of 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride?
1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride has a molecular weight of 805.84 g/mol, XLogP of 8.30, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride is sourced from PubChem (CID 156628861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).