1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C70H90N8O10 — CID 58351898

IUPAC1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H](COCc4ccccc4)c4ccccc4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H](COCc1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C70H90N8O10/c1-11-45(2)62(80)76-61(70(7,8)9)68(86)78-40-54(37-59(78)66(84)75-57(50-30-22-15-23-31-50)44-88-42-48-26-18-13-19-27-48)73-64(82)52-34-32-51(33-35-52)63(81)72-53-36-58(77(39-53)67(85)55(69(4,5)6)38-60(79)46(3)71-10)65(83)74-56(49-28-20-14-21-29-49)43-87-41-47-24-16-12-17-25-47/h12-35,45-46,53-59,61,71H,11,36-44H2,1-10H3,(H,72,81)(H,73,82)(H,74,83)(H,75,84)(H,76,80)/t45-,46+,53+,54+,55-,56+,57+,58+,59+,61-/m1/s1
InChIKeyIJMHWNIXZSQGPN-MTIAPQONSA-N
MW1203.54 g/mol
LogP8.04
Rot. Bonds27

About 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58351898) has the molecular formula C70H90N8O10 and a molecular weight of 1203.54 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID58351898
Molecular FormulaC70H90N8O10
Molecular Weight1203.54 g/mol
Exact Mass1202.68
IUPAC Name1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H](COCc4ccccc4)c4ccccc4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H](COCc1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C70H90N8O10/c1-11-45(2)62(80)76-61(70(7,8)9)68(86)78-40-54(37-59(78)66(84)75-57(50-30-22-15-23-31-50)44-88-42-48-26-18-13-19-27-48)73-64(82)52-34-32-51(33-35-52)63(81)72-53-36-58(77(39-53)67(85)55(69(4,5)6)38-60(79)46(3)71-10)65(83)74-56(49-28-20-14-21-29-49)43-87-41-47-24-16-12-17-25-47/h12-35,45-46,53-59,61,71H,11,36-44H2,1-10H3,(H,72,81)(H,73,82)(H,74,83)(H,75,84)(H,76,80)/t45-,46+,53+,54+,55-,56+,57+,58+,59+,61-/m1/s1
InChIKeyIJMHWNIXZSQGPN-MTIAPQONSA-N
XLogP8.04
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001203.54
LogP ≤ 58.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58351898) is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H](COCc4ccccc4)c4ccccc4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H](COCc1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is IJMHWNIXZSQGPN-MTIAPQONSA-N. The full InChI is InChI=1S/C70H90N8O10/c1-11-45(2)62(80)76-61(70(7,8)9)68(86)78-40-54(37-59(78)66(84)75-57(50-30-22-15-23-31-50)44-88-42-48-26-18-13-19-27-48)73-64(82)52-34-32-51(33-35-52)63(81)72-53-36-58(77(39-53)67(85)55(69(4,5)6)38-60(79)46(3)71-10)65(83)74-56(49-28-20-14-21-29-49)43-87-41-47-24-16-12-17-25-47/h12-35,45-46,53-59,61,71H,11,36-44H2,1-10H3,(H,72,81)(H,73,82)(H,74,83)(H,75,84)(H,76,80)/t45-,46+,53+,54+,55-,56+,57+,58+,59+,61-/m1/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1203.54 g/mol, XLogP of 8.04, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58351898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).