2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C67H89N11O11S — CID 118497945

About 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 118497945) has the molecular formula C67H89N11O11S and a molecular weight of 1256.58 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 118497945
• Molecular Formula: C67H89N11O11S
• Molecular Weight: 1256.58 g/mol
• Exact Mass: 1255.65
• IUPAC Name: 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2ccc(C(N)=O)c(-c3ccc4c(c3)CN(C(=O)C(NC(=O)C(C)NC)C(C)(C)SCC(=O)NC(CO)CO)C(C(=O)N[C@@H]3CCCc5ccccc53)C4)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C67H89N11O11S/c1-37(69-8)59(83)75-56(66(3,4)5)64(88)78-33-45(31-54(78)63(87)74-52-23-15-19-40-17-11-13-21-48(40)52)72-61(85)43-26-27-49(58(68)82)50(29-43)42-25-24-41-30-53(62(86)73-51-22-14-18-39-16-10-12-20-47(39)51)77(32-44(41)28-42)65(89)57(76-60(84)38(2)70-9)67(6,7)90-36-55(81)71-46(34-79)35-80/h10-13,16-17,20-21,24-29,37-38,45-46,51-54,56-57,69-70,79-80H,14-15,18-19,22-23,30-36H2,1-9H3,(H2,68,82)(H,71,81)(H,72,85)(H,73,86)(H,74,87)(H,75,83)(H,76,84)/t37?,38?,45-,51+,52+,53?,54-,56?,57?/m0/s1
• InChIKey: LLYKJQHTPYQVGO-VXYOSNFOSA-N
• XLogP: 3.01
• TPSA: 322.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 118497945) is 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2ccc(C(N)=O)c(-c3ccc4c(c3)CN(C(=O)C(NC(=O)C(C)NC)C(C)(C)SCC(=O)NC(CO)CO)C(C(=O)N[C@@H]3CCCc5ccccc53)C4)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is LLYKJQHTPYQVGO-VXYOSNFOSA-N. The full InChI is InChI=1S/C67H89N11O11S/c1-37(69-8)59(83)75-56(66(3,4)5)64(88)78-33-45(31-54(78)63(87)74-52-23-15-19-40-17-11-13-21-48(40)52)72-61(85)43-26-27-49(58(68)82)50(29-43)42-25-24-41-30-53(62(86)73-51-22-14-18-39-16-10-12-20-47(39)51)77(32-44(41)28-42)65(89)57(76-60(84)38(2)70-9)67(6,7)90-36-55(81)71-46(34-79)35-80/h10-13,16-17,20-21,24-29,37-38,45-46,51-54,56-57,69-70,79-80H,14-15,18-19,22-23,30-36H2,1-9H3,(H2,68,82)(H,71,81)(H,72,85)(H,73,86)(H,74,87)(H,75,83)(H,76,84)/t37?,38?,45-,51+,52+,53?,54-,56?,57?/m0/s1.

What are the key properties of 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1256.58 g/mol, XLogP of 3.01, 23 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]sulfanyl-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 118497945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).