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

C66H84N8O10 — CID 58264161

IUPAC6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
SMILESCC[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](CC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIInChI=1S/C66H84N8O10/c1-5-39(2)60(76)72-59(42-18-10-7-11-19-42)66(82)74-38-48(35-55(74)64(80)71-53-29-31-84-58-23-15-13-21-50(53)58)69-62(78)46-27-25-43-32-45(26-24-44(43)33-46)61(77)68-47-34-54(63(79)70-52-28-30-83-57-22-14-12-20-49(52)57)73(37-47)65(81)51(36-56(75)40(3)67-4)41-16-8-6-9-17-41/h12-15,20-27,32-33,39-42,47-48,51-55,59,67H,5-11,16-19,28-31,34-38H2,1-4H3,(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,76)/t39-,40+,47+,48+,51+,52-,53-,54+,55+,59+/m1/s1
InChIKeyDWZXQYJRQUSVTQ-ZHRXTGGHSA-N
MW1149.44 g/mol
LogP7.39
Rot. Bonds19

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

6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (PubChem CID 58264161) has the molecular formula C66H84N8O10 and a molecular weight of 1149.44 g/mol. Its IUPAC name is 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
PubChem CID58264161
Molecular FormulaC66H84N8O10
Molecular Weight1149.44 g/mol
Exact Mass1148.63
IUPAC Name6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
SMILESCC[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](CC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIInChI=1S/C66H84N8O10/c1-5-39(2)60(76)72-59(42-18-10-7-11-19-42)66(82)74-38-48(35-55(74)64(80)71-53-29-31-84-58-23-15-13-21-50(53)58)69-62(78)46-27-25-43-32-45(26-24-44(43)33-46)61(77)68-47-34-54(63(79)70-52-28-30-83-57-22-14-12-20-49(52)57)73(37-47)65(81)51(36-56(75)40(3)67-4)41-16-8-6-9-17-41/h12-15,20-27,32-33,39-42,47-48,51-55,59,67H,5-11,16-19,28-31,34-38H2,1-4H3,(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,76)/t39-,40+,47+,48+,51+,52-,53-,54+,55+,59+/m1/s1
InChIKeyDWZXQYJRQUSVTQ-ZHRXTGGHSA-N
XLogP7.39
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001149.44
LogP ≤ 57.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The IUPAC name of 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (CID 58264161) is 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]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 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The canonical SMILES for 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is CC[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](CC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.
What is the InChIKey of 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The InChIKey is DWZXQYJRQUSVTQ-ZHRXTGGHSA-N. The full InChI is InChI=1S/C66H84N8O10/c1-5-39(2)60(76)72-59(42-18-10-7-11-19-42)66(82)74-38-48(35-55(74)64(80)71-53-29-31-84-58-23-15-13-21-50(53)58)69-62(78)46-27-25-43-32-45(26-24-44(43)33-46)61(77)68-47-34-54(63(79)70-52-28-30-83-57-22-14-12-20-49(52)57)73(37-47)65(81)51(36-56(75)40(3)67-4)41-16-8-6-9-17-41/h12-15,20-27,32-33,39-42,47-48,51-55,59,67H,5-11,16-19,28-31,34-38H2,1-4H3,(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,76)/t39-,40+,47+,48+,51+,52-,53-,54+,55+,59+/m1/s1.
What are the key properties of 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide has a molecular weight of 1149.44 g/mol, XLogP of 7.39, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 58264161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).