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

C64H82N10O10 — CID 44514974

About 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-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-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (PubChem CID 44514974) has the molecular formula C64H82N10O10 and a molecular weight of 1151.42 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-[[(4R)-3,4-dihydro-2H-chromen-4-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-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
• PubChem CID: 44514974
• Molecular Formula: C64H82N10O10
• Molecular Weight: 1151.42 g/mol
• Exact Mass: 1150.62
• IUPAC Name: 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-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]5CCOc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C64H82N10O10/c1-37(65-3)57(75)71-55(39-15-7-5-8-16-39)63(81)73-35-45(33-51(73)61(79)69-49-27-29-83-53-21-13-11-19-47(49)53)67-59(77)43-25-23-42-32-44(26-24-41(42)31-43)60(78)68-46-34-52(62(80)70-50-28-30-84-54-22-14-12-20-48(50)54)74(36-46)64(82)56(40-17-9-6-10-18-40)72-58(76)38(2)66-4/h11-14,19-26,31-32,37-40,45-46,49-52,55-56,65-66H,5-10,15-18,27-30,33-36H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t37-,38-,45-,46-,49+,50+,51-,52-,55-,56-/m0/s1
• InChIKey: AFWXRTLTRDTPTH-JKSZFSAASA-N
• XLogP: 4.86
• TPSA: 257.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.42
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[[(4R)-3,4-dihydro-2H-chromen-4-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-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (CID 44514974) is 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-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-[[(4R)-3,4-dihydro-2H-chromen-4-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-[[(4R)-3,4-dihydro-2H-chromen-4-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]5CCOc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)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-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?

The InChIKey is AFWXRTLTRDTPTH-JKSZFSAASA-N. The full InChI is InChI=1S/C64H82N10O10/c1-37(65-3)57(75)71-55(39-15-7-5-8-16-39)63(81)73-35-45(33-51(73)61(79)69-49-27-29-83-53-21-13-11-19-47(49)53)67-59(77)43-25-23-42-32-44(26-24-41(42)31-43)60(78)68-46-34-52(62(80)70-50-28-30-84-54-22-14-12-20-48(50)54)74(36-46)64(82)56(40-17-9-6-10-18-40)72-58(76)38(2)66-4/h11-14,19-26,31-32,37-40,45-46,49-52,55-56,65-66H,5-10,15-18,27-30,33-36H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t37-,38-,45-,46-,49+,50+,51-,52-,55-,56-/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-[[(4R)-3,4-dihydro-2H-chromen-4-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-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide has a molecular weight of 1151.42 g/mol, XLogP of 4.86, 18 rotatable bonds, 8 hydrogen bond donors, and 12 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-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 44514974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).