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

C78H106N8O10 — CID 58351899

IUPAC1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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](COCc4ccc(C(C)(C)C)cc4)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](COCc1ccc(C(C)(C)C)cc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C78H106N8O10/c1-17-49(2)68(88)84-67(78(13,14)15)74(94)86-44-60(41-65(86)72(92)83-63(54-26-22-19-23-27-54)48-96-46-52-30-38-58(39-31-52)76(7,8)9)81-70(90)56-34-32-55(33-35-56)69(89)80-59-40-64(85(43-59)73(93)61(77(10,11)12)42-66(87)50(3)79-16)71(91)82-62(53-24-20-18-21-25-53)47-95-45-51-28-36-57(37-29-51)75(4,5)6/h18-39,49-50,59-65,67,79H,17,40-48H2,1-16H3,(H,80,89)(H,81,90)(H,82,91)(H,83,92)(H,84,88)/t49-,50+,59+,60+,61-,62-,63-,64+,65+,67-/m1/s1
InChIKeyJYVLUWLRKPECNZ-DTAMPGRLSA-N
MW1315.75 g/mol
LogP10.64
Rot. Bonds27

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

1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58351899) has the molecular formula C78H106N8O10 and a molecular weight of 1315.75 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID58351899
Molecular FormulaC78H106N8O10
Molecular Weight1315.75 g/mol
Exact Mass1314.80
IUPAC Name1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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](COCc4ccc(C(C)(C)C)cc4)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](COCc1ccc(C(C)(C)C)cc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C78H106N8O10/c1-17-49(2)68(88)84-67(78(13,14)15)74(94)86-44-60(41-65(86)72(92)83-63(54-26-22-19-23-27-54)48-96-46-52-30-38-58(39-31-52)76(7,8)9)81-70(90)56-34-32-55(33-35-56)69(89)80-59-40-64(85(43-59)73(93)61(77(10,11)12)42-66(87)50(3)79-16)71(91)82-62(53-24-20-18-21-25-53)47-95-45-51-28-36-57(37-29-51)75(4,5)6/h18-39,49-50,59-65,67,79H,17,40-48H2,1-16H3,(H,80,89)(H,81,90)(H,82,91)(H,83,92)(H,84,88)/t49-,50+,59+,60+,61-,62-,63-,64+,65+,67-/m1/s1
InChIKeyJYVLUWLRKPECNZ-DTAMPGRLSA-N
XLogP10.64
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001315.75
LogP ≤ 510.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58351899) is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]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](COCc4ccc(C(C)(C)C)cc4)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](COCc1ccc(C(C)(C)C)cc1)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-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is JYVLUWLRKPECNZ-DTAMPGRLSA-N. The full InChI is InChI=1S/C78H106N8O10/c1-17-49(2)68(88)84-67(78(13,14)15)74(94)86-44-60(41-65(86)72(92)83-63(54-26-22-19-23-27-54)48-96-46-52-30-38-58(39-31-52)76(7,8)9)81-70(90)56-34-32-55(33-35-56)69(89)80-59-40-64(85(43-59)73(93)61(77(10,11)12)42-66(87)50(3)79-16)71(91)82-62(53-24-20-18-21-25-53)47-95-45-51-28-36-57(37-29-51)75(4,5)6/h18-39,49-50,59-65,67,79H,17,40-48H2,1-16H3,(H,80,89)(H,81,90)(H,82,91)(H,83,92)(H,84,88)/t49-,50+,59+,60+,61-,62-,63-,64+,65+,67-/m1/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1315.75 g/mol, XLogP of 10.64, 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-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58351899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).