N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide

C58H83FN10O11 — CID 177148851

IUPACN-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
SMILESCC(C)[C@H](NC(=O)C(C)(C)CCOC(C)(C)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCC(C)(C)OCC(C)(C)OCCn1c2c(c3ccc(F)cc31)CN(c1ccc3oc(N4CCOCC4)nc3c1)CC2
InChIInChI=1S/C58H83FN10O11/c1-37(2)49(65-52(74)55(3,4)21-28-77-56(5,6)20-24-69-47(70)17-18-48(69)71)51(73)63-42(12-11-22-61-53(60)75)50(72)62-35-57(7,8)79-36-58(9,10)78-31-27-68-44-19-23-67(34-41(44)40-15-13-38(59)32-45(40)68)39-14-16-46-43(33-39)64-54(80-46)66-25-29-76-30-26-66/h13-18,32-33,37,42,49H,11-12,19-31,34-36H2,1-10H3,(H,62,72)(H,63,73)(H,65,74)(H3,60,61,75)/t42-,49-/m0/s1
InChIKeyIMRJQAVPHUJXRC-JCHUKQJBSA-N
MW1115.36 g/mol
LogP5.63
Rot. Bonds28

About N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide

N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide (PubChem CID 177148851) has the molecular formula C58H83FN10O11 and a molecular weight of 1115.36 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
PubChem CID177148851
Molecular FormulaC58H83FN10O11
Molecular Weight1115.36 g/mol
Exact Mass1114.62
IUPAC NameN-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
SMILESCC(C)[C@H](NC(=O)C(C)(C)CCOC(C)(C)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCC(C)(C)OCC(C)(C)OCCn1c2c(c3ccc(F)cc31)CN(c1ccc3oc(N4CCOCC4)nc3c1)CC2
InChIInChI=1S/C58H83FN10O11/c1-37(2)49(65-52(74)55(3,4)21-28-77-56(5,6)20-24-69-47(70)17-18-48(69)71)51(73)63-42(12-11-22-61-53(60)75)50(72)62-35-57(7,8)79-36-58(9,10)78-31-27-68-44-19-23-67(34-41(44)40-15-13-38(59)32-45(40)68)39-14-16-46-43(33-39)64-54(80-46)66-25-29-76-30-26-66/h13-18,32-33,37,42,49H,11-12,19-31,34-36H2,1-10H3,(H,62,72)(H,63,73)(H,65,74)(H3,60,61,75)/t42-,49-/m0/s1
InChIKeyIMRJQAVPHUJXRC-JCHUKQJBSA-N
XLogP5.63
TPSA254.16 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.36
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide (CID 177148851) is N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide is CC(C)[C@H](NC(=O)C(C)(C)CCOC(C)(C)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCC(C)(C)OCC(C)(C)OCCn1c2c(c3ccc(F)cc31)CN(c1ccc3oc(N4CCOCC4)nc3c1)CC2.
What is the InChIKey of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide?
The InChIKey is IMRJQAVPHUJXRC-JCHUKQJBSA-N. The full InChI is InChI=1S/C58H83FN10O11/c1-37(2)49(65-52(74)55(3,4)21-28-77-56(5,6)20-24-69-47(70)17-18-48(69)71)51(73)63-42(12-11-22-61-53(60)75)50(72)62-35-57(7,8)79-36-58(9,10)78-31-27-68-44-19-23-67(34-41(44)40-15-13-38(59)32-45(40)68)39-14-16-46-43(33-39)64-54(80-46)66-25-29-76-30-26-66/h13-18,32-33,37,42,49H,11-12,19-31,34-36H2,1-10H3,(H,62,72)(H,63,73)(H,65,74)(H3,60,61,75)/t42-,49-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide?
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide has a molecular weight of 1115.36 g/mol, XLogP of 5.63, 28 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[2-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]ethoxy]-2-methylpropoxy]-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide is sourced from PubChem (CID 177148851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).