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

C78H96N8O10 — CID 58264231

IUPAC6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]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](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C78H96N8O10/c1-5-51(2)72(88)84-71(58-34-22-11-23-35-58)78(94)86-46-64(43-69(86)76(92)83-67(57-32-20-10-21-33-57)50-96-48-54-26-14-7-15-27-54)81-74(90)62-39-37-59-40-61(38-36-60(59)41-62)73(89)80-63-42-68(85(45-63)77(93)65(44-70(87)52(3)79-4)55-28-16-8-17-29-55)75(91)82-66(56-30-18-9-19-31-56)49-95-47-53-24-12-6-13-25-53/h6-7,9-10,12-15,18-21,24-27,30-33,36-41,51-52,55,58,63-69,71,79H,5,8,11,16-17,22-23,28-29,34-35,42-50H2,1-4H3,(H,80,89)(H,81,90)(H,82,91)(H,83,92)(H,84,88)/t51-,52+,63+,64+,65+,66-,67-,68+,69+,71+/m1/s1
InChIKeyZXBYRDSPQOBLBU-PDDFNAGPSA-N
MW1305.67 g/mol
LogP10.26
Rot. Bonds29

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

6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (PubChem CID 58264231) has the molecular formula C78H96N8O10 and a molecular weight of 1305.67 g/mol. Its IUPAC name is 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
PubChem CID58264231
Molecular FormulaC78H96N8O10
Molecular Weight1305.67 g/mol
Exact Mass1304.72
IUPAC Name6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]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](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C78H96N8O10/c1-5-51(2)72(88)84-71(58-34-22-11-23-35-58)78(94)86-46-64(43-69(86)76(92)83-67(57-32-20-10-21-33-57)50-96-48-54-26-14-7-15-27-54)81-74(90)62-39-37-59-40-61(38-36-60(59)41-62)73(89)80-63-42-68(85(45-63)77(93)65(44-70(87)52(3)79-4)55-28-16-8-17-29-55)75(91)82-66(56-30-18-9-19-31-56)49-95-47-53-24-12-6-13-25-53/h6-7,9-10,12-15,18-21,24-27,30-33,36-41,51-52,55,58,63-69,71,79H,5,8,11,16-17,22-23,28-29,34-35,42-50H2,1-4H3,(H,80,89)(H,81,90)(H,82,91)(H,83,92)(H,84,88)/t51-,52+,63+,64+,65+,66-,67-,68+,69+,71+/m1/s1
InChIKeyZXBYRDSPQOBLBU-PDDFNAGPSA-N
XLogP10.26
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.67
LogP ≤ 510.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (CID 58264231) is 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]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](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The InChIKey is ZXBYRDSPQOBLBU-PDDFNAGPSA-N. The full InChI is InChI=1S/C78H96N8O10/c1-5-51(2)72(88)84-71(58-34-22-11-23-35-58)78(94)86-46-64(43-69(86)76(92)83-67(57-32-20-10-21-33-57)50-96-48-54-26-14-7-15-27-54)81-74(90)62-39-37-59-40-61(38-36-60(59)41-62)73(89)80-63-42-68(85(45-63)77(93)65(44-70(87)52(3)79-4)55-28-16-8-17-29-55)75(91)82-66(56-30-18-9-19-31-56)49-95-47-53-24-12-6-13-25-53/h6-7,9-10,12-15,18-21,24-27,30-33,36-41,51-52,55,58,63-69,71,79H,5,8,11,16-17,22-23,28-29,34-35,42-50H2,1-4H3,(H,80,89)(H,81,90)(H,82,91)(H,83,92)(H,84,88)/t51-,52+,63+,64+,65+,66-,67-,68+,69+,71+/m1/s1.
What are the key properties of 6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
6-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide has a molecular weight of 1305.67 g/mol, XLogP of 10.26, 29 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-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 58264231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).