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

C72H94N8O10 — CID 58351887

IUPAC1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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)Cc4ccccc4)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)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C72H94N8O10/c1-11-47(2)64(82)78-63(72(7,8)9)70(88)80-42-56(39-61(80)68(86)77-58(37-50-26-18-13-19-27-50)46-90-44-52-30-22-15-23-31-52)75-66(84)54-34-32-53(33-35-54)65(83)74-55-38-60(79(41-55)69(87)59(71(4,5)6)40-62(81)48(3)73-10)67(85)76-57(36-49-24-16-12-17-25-49)45-89-43-51-28-20-14-21-29-51/h12-35,47-48,55-61,63,73H,11,36-46H2,1-10H3,(H,74,83)(H,75,84)(H,76,85)(H,77,86)(H,78,82)/t47-,48+,55+,56+,57+,58+,59-,60+,61+,63-/m1/s1
InChIKeyQPBSKOGFERVWPI-CAUZNQANSA-N
MW1231.59 g/mol
LogP7.78
Rot. Bonds29

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

1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58351887) has the molecular formula C72H94N8O10 and a molecular weight of 1231.59 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID58351887
Molecular FormulaC72H94N8O10
Molecular Weight1231.59 g/mol
Exact Mass1230.71
IUPAC Name1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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)Cc4ccccc4)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)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C72H94N8O10/c1-11-47(2)64(82)78-63(72(7,8)9)70(88)80-42-56(39-61(80)68(86)77-58(37-50-26-18-13-19-27-50)46-90-44-52-30-22-15-23-31-52)75-66(84)54-34-32-53(33-35-54)65(83)74-55-38-60(79(41-55)69(87)59(71(4,5)6)40-62(81)48(3)73-10)67(85)76-57(36-49-24-16-12-17-25-49)45-89-43-51-28-20-14-21-29-51/h12-35,47-48,55-61,63,73H,11,36-46H2,1-10H3,(H,74,83)(H,75,84)(H,76,85)(H,77,86)(H,78,82)/t47-,48+,55+,56+,57+,58+,59-,60+,61+,63-/m1/s1
InChIKeyQPBSKOGFERVWPI-CAUZNQANSA-N
XLogP7.78
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.59
LogP ≤ 57.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58351887) is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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)Cc4ccccc4)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)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is QPBSKOGFERVWPI-CAUZNQANSA-N. The full InChI is InChI=1S/C72H94N8O10/c1-11-47(2)64(82)78-63(72(7,8)9)70(88)80-42-56(39-61(80)68(86)77-58(37-50-26-18-13-19-27-50)46-90-44-52-30-22-15-23-31-52)75-66(84)54-34-32-53(33-35-54)65(83)74-55-38-60(79(41-55)69(87)59(71(4,5)6)40-62(81)48(3)73-10)67(85)76-57(36-49-24-16-12-17-25-49)45-89-43-51-28-20-14-21-29-51/h12-35,47-48,55-61,63,73H,11,36-46H2,1-10H3,(H,74,83)(H,75,84)(H,76,85)(H,77,86)(H,78,82)/t47-,48+,55+,56+,57+,58+,59-,60+,61+,63-/m1/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1231.59 g/mol, XLogP of 7.78, 29 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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58351887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).