2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide

C66H84F2N10O8 — CID 44515277

About 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide

2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (PubChem CID 44515277) has the molecular formula C66H84F2N10O8 and a molecular weight of 1183.46 g/mol. Its IUPAC name is 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
• PubChem CID: 44515277
• Molecular Formula: C66H84F2N10O8
• Molecular Weight: 1183.46 g/mol
• Exact Mass: 1182.64
• IUPAC Name: 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc3cc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccc(F)cc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccc(F)cc21)C1CCCCC1
• InChI: InChI=1S/C66H84F2N10O8/c1-37(69-3)59(79)75-57(41-13-7-5-8-14-41)65(85)77-35-49(33-55(77)63(83)73-53-19-11-17-39-25-27-47(67)31-51(39)53)71-61(81)45-23-21-44-30-46(24-22-43(44)29-45)62(82)72-50-34-56(64(84)74-54-20-12-18-40-26-28-48(68)32-52(40)54)78(36-50)66(86)58(42-15-9-6-10-16-42)76-60(80)38(2)70-4/h21-32,37-38,41-42,49-50,53-58,69-70H,5-20,33-36H2,1-4H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,79)(H,76,80)/t37-,38-,49-,50-,53+,54+,55-,56-,57-,58-/m0/s1
• InChIKey: DCVZXHZBFGBTKQ-WSPJIZNBSA-N
• XLogP: 6.25
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.46
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?

The IUPAC name of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (CID 44515277) is 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide.

What is the SMILES notation for 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?

The canonical SMILES for 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc3cc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccc(F)cc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccc(F)cc21)C1CCCCC1.

What is the InChIKey of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?

The InChIKey is DCVZXHZBFGBTKQ-WSPJIZNBSA-N. The full InChI is InChI=1S/C66H84F2N10O8/c1-37(69-3)59(79)75-57(41-13-7-5-8-14-41)65(85)77-35-49(33-55(77)63(83)73-53-19-11-17-39-25-27-47(67)31-51(39)53)71-61(81)45-23-21-44-30-46(24-22-43(44)29-45)62(82)72-50-34-56(64(84)74-54-20-12-18-40-26-28-48(68)32-52(40)54)78(36-50)66(86)58(42-15-9-6-10-16-42)76-60(80)38(2)70-4/h21-32,37-38,41-42,49-50,53-58,69-70H,5-20,33-36H2,1-4H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,79)(H,76,80)/t37-,38-,49-,50-,53+,54+,55-,56-,57-,58-/m0/s1.

What are the key properties of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?

2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide has a molecular weight of 1183.46 g/mol, XLogP of 6.25, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 44515277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).