tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate

C49H74N10O7 — CID 90663442

IUPACtert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C49H74N10O7/c1-11-33(6)41(44(62)53-28-35-20-15-16-22-51-35)58-45(63)40(32(4)5)52-29-37(24-31(2)3)55-42(60)39(26-36-27-50-30-54-36)56-43(61)38(25-34-18-13-12-14-19-34)57-46(64)49(10)21-17-23-59(49)47(65)66-48(7,8)9/h12-16,18-20,22,27,30-33,37-41,52H,11,17,21,23-26,28-29H2,1-10H3,(H,50,54)(H,53,62)(H,55,60)(H,56,61)(H,57,64)(H,58,63)/t33-,37-,38-,39-,40-,41-,49-/m0/s1
InChIKeyXFIWUSWMYFHSHD-KHKSBARWSA-N
MW915.19 g/mol
LogP4.34
Rot. Bonds23

About tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 90663442) has the molecular formula C49H74N10O7 and a molecular weight of 915.19 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID90663442
Molecular FormulaC49H74N10O7
Molecular Weight915.19 g/mol
Exact Mass914.57
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C49H74N10O7/c1-11-33(6)41(44(62)53-28-35-20-15-16-22-51-35)58-45(63)40(32(4)5)52-29-37(24-31(2)3)55-42(60)39(26-36-27-50-30-54-36)56-43(61)38(25-34-18-13-12-14-19-34)57-46(64)49(10)21-17-23-59(49)47(65)66-48(7,8)9/h12-16,18-20,22,27,30-33,37-41,52H,11,17,21,23-26,28-29H2,1-10H3,(H,50,54)(H,53,62)(H,55,60)(H,56,61)(H,57,64)(H,58,63)/t33-,37-,38-,39-,40-,41-,49-/m0/s1
InChIKeyXFIWUSWMYFHSHD-KHKSBARWSA-N
XLogP4.34
TPSA228.64 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.19
LogP ≤ 54.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 90663442) is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is XFIWUSWMYFHSHD-KHKSBARWSA-N. The full InChI is InChI=1S/C49H74N10O7/c1-11-33(6)41(44(62)53-28-35-20-15-16-22-51-35)58-45(63)40(32(4)5)52-29-37(24-31(2)3)55-42(60)39(26-36-27-50-30-54-36)56-43(61)38(25-34-18-13-12-14-19-34)57-46(64)49(10)21-17-23-59(49)47(65)66-48(7,8)9/h12-16,18-20,22,27,30-33,37-41,52H,11,17,21,23-26,28-29H2,1-10H3,(H,50,54)(H,53,62)(H,55,60)(H,56,61)(H,57,64)(H,58,63)/t33-,37-,38-,39-,40-,41-,49-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 915.19 g/mol, XLogP of 4.34, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90663442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).