3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C43H54N6O5S — CID 59361160

IUPAC3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(CC1CCCCC1)c1ccccn1
InChIInChI=1S/C43H54N6O5S/c1-30(34-20-12-7-13-21-34)46-42(51)35-26-36(28-38(27-35)49(3)55(4,53)54)43(52)47-37(24-32-16-8-5-9-17-32)29-45-31(2)41(50)48-40(39-22-14-15-23-44-39)25-33-18-10-6-11-19-33/h5,7-9,12-17,20-23,26-28,30-31,33,37,40,45H,6,10-11,18-19,24-25,29H2,1-4H3,(H,46,51)(H,47,52)(H,48,50)/t30-,31+,37+,40?/m1/s1
InChIKeyXXUDVHFAKQYURT-UKMNNNKESA-N
MW767.01 g/mol
LogP6.12
Rot. Bonds17

About 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 59361160) has the molecular formula C43H54N6O5S and a molecular weight of 767.01 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID59361160
Molecular FormulaC43H54N6O5S
Molecular Weight767.01 g/mol
Exact Mass766.39
IUPAC Name3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(CC1CCCCC1)c1ccccn1
InChIInChI=1S/C43H54N6O5S/c1-30(34-20-12-7-13-21-34)46-42(51)35-26-36(28-38(27-35)49(3)55(4,53)54)43(52)47-37(24-32-16-8-5-9-17-32)29-45-31(2)41(50)48-40(39-22-14-15-23-44-39)25-33-18-10-6-11-19-33/h5,7-9,12-17,20-23,26-28,30-31,33,37,40,45H,6,10-11,18-19,24-25,29H2,1-4H3,(H,46,51)(H,47,52)(H,48,50)/t30-,31+,37+,40?/m1/s1
InChIKeyXXUDVHFAKQYURT-UKMNNNKESA-N
XLogP6.12
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 59361160) is 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(CC1CCCCC1)c1ccccn1.
What is the InChIKey of 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is XXUDVHFAKQYURT-UKMNNNKESA-N. The full InChI is InChI=1S/C43H54N6O5S/c1-30(34-20-12-7-13-21-34)46-42(51)35-26-36(28-38(27-35)49(3)55(4,53)54)43(52)47-37(24-32-16-8-5-9-17-32)29-45-31(2)41(50)48-40(39-22-14-15-23-44-39)25-33-18-10-6-11-19-33/h5,7-9,12-17,20-23,26-28,30-31,33,37,40,45H,6,10-11,18-19,24-25,29H2,1-4H3,(H,46,51)(H,47,52)(H,48,50)/t30-,31+,37+,40?/m1/s1.
What are the key properties of 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 767.01 g/mol, XLogP of 6.12, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-1-[[(2S)-1-[(2-cyclohexyl-1-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59361160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).