1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide

C67H84N12O9S2 — CID 118497873

IUPAC1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)Nc3nccs3)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C67H84N12O9S2/c1-38(68-8)57(81)76-55(66(3,4)5)63(87)79-36-47(34-53(79)62(86)74-51-23-15-19-41-17-11-13-21-49(41)51)72-60(84)43-26-24-42(25-27-43)59(83)71-46-29-28-44-33-52(61(85)73-50-22-14-18-40-16-10-12-20-48(40)50)78(35-45(44)32-46)64(88)56(77-58(82)39(2)69-9)67(6,7)90-37-54(80)75-65-70-30-31-89-65/h10-13,16-17,20-21,24-32,38-39,47,50-53,55-56,68-69H,14-15,18-19,22-23,33-37H2,1-9H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,76,81)(H,77,82)(H,70,75,80)/t38-,39-,47-,50+,51+,52-,53-,55+,56+/m0/s1
InChIKeyJKWASYBHAGAHGC-YKAQSNEXSA-N
MW1265.62 g/mol
LogP6.12
Rot. Bonds21

About 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide (PubChem CID 118497873) has the molecular formula C67H84N12O9S2 and a molecular weight of 1265.62 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide
PubChem CID118497873
Molecular FormulaC67H84N12O9S2
Molecular Weight1265.62 g/mol
Exact Mass1264.59
IUPAC Name1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)Nc3nccs3)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C67H84N12O9S2/c1-38(68-8)57(81)76-55(66(3,4)5)63(87)79-36-47(34-53(79)62(86)74-51-23-15-19-41-17-11-13-21-49(41)51)72-60(84)43-26-24-42(25-27-43)59(83)71-46-29-28-44-33-52(61(85)73-50-22-14-18-40-16-10-12-20-48(40)50)78(35-45(44)32-46)64(88)56(77-58(82)39(2)69-9)67(6,7)90-37-54(80)75-65-70-30-31-89-65/h10-13,16-17,20-21,24-32,38-39,47,50-53,55-56,68-69H,14-15,18-19,22-23,33-37H2,1-9H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,76,81)(H,77,82)(H,70,75,80)/t38-,39-,47-,50+,51+,52-,53-,55+,56+/m0/s1
InChIKeyJKWASYBHAGAHGC-YKAQSNEXSA-N
XLogP6.12
TPSA281.27 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001265.62
LogP ≤ 56.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-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)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide (CID 118497873) is 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)Nc3nccs3)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?
The InChIKey is JKWASYBHAGAHGC-YKAQSNEXSA-N. The full InChI is InChI=1S/C67H84N12O9S2/c1-38(68-8)57(81)76-55(66(3,4)5)63(87)79-36-47(34-53(79)62(86)74-51-23-15-19-41-17-11-13-21-49(41)51)72-60(84)43-26-24-42(25-27-43)59(83)71-46-29-28-44-33-52(61(85)73-50-22-14-18-40-16-10-12-20-48(40)50)78(35-45(44)32-46)64(88)56(77-58(82)39(2)69-9)67(6,7)90-37-54(80)75-65-70-30-31-89-65/h10-13,16-17,20-21,24-32,38-39,47,50-53,55-56,68-69H,14-15,18-19,22-23,33-37H2,1-9H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,76,81)(H,77,82)(H,70,75,80)/t38-,39-,47-,50+,51+,52-,53-,55+,56+/m0/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide has a molecular weight of 1265.62 g/mol, XLogP of 6.12, 21 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 118497873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).