[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate

C201H296N12O48S4 — CID 146823968

About [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate (PubChem CID 146823968) has the molecular formula C201H296N12O48S4 and a molecular weight of 3776.88 g/mol. Its IUPAC name is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate.

Molecular Properties

• Compound Name: [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate
• PubChem CID: 146823968
• Molecular Formula: C201H296N12O48S4
• Molecular Weight: 3776.88 g/mol
• Exact Mass: 3774.00
• IUPAC Name: [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)C(C)(C)CCOCC(=O)CC(CC(=O)COCCC(C)(C)S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1)(CC(=O)COCCC(C)(C)S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1)CC(=O)COCCC(C)(C)S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C201H296N12O48S4/c1-137(2)101-169(202-185(230)153(73-69-145-53-37-29-38-54-145)113-161(214)125-210-81-93-250-94-82-210)177(222)117-157(109-149-61-45-33-46-62-149)189(234)206-173(105-141(9)10)181(226)197(25,238)133-258-262(242,243)193(17,18)77-89-254-129-165(218)121-201(122-166(219)130-255-90-78-194(19,20)263(244,245)259-134-198(26,239)182(227)174(106-142(11)12)207-190(235)158(110-150-63-47-34-48-64-150)118-178(223)170(102-138(3)4)203-186(231)154(74-70-146-55-39-30-40-56-146)114-162(215)126-211-83-95-251-96-84-211,123-167(220)131-256-91-79-195(21,22)264(246,247)260-135-199(27,240)183(228)175(107-143(13)14)208-191(236)159(111-151-65-49-35-50-66-151)119-179(224)171(103-139(5)6)204-187(232)155(75-71-147-57-41-31-42-58-147)115-163(216)127-212-85-97-252-98-86-212)124-168(221)132-257-92-80-196(23,24)265(248,249)261-136-200(28,241)184(229)176(108-144(15)16)209-192(237)160(112-152-67-51-36-52-68-152)120-180(225)172(104-140(7)8)205-188(233)156(76-72-148-59-43-32-44-60-148)116-164(217)128-213-87-99-253-100-88-213/h29-68,137-144,153-160,169-176,238-241H,69-136H2,1-28H3,(H,202,230)(H,203,231)(H,204,232)(H,205,233)(H,206,234)(H,207,235)(H,208,236)(H,209,237)/t153-,154-,155-,156-,157-,158-,159-,160-,169+,170+,171+,172+,173+,174+,175+,176+,197?,198?,199?,200?,201?/m1/s1
• InChIKey: SCPBZVXXGRPTDD-LKUIZZSRSA-N
• XLogP: 18.90
• TPSA: 847.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 52
• Rotatable Bonds: 132
• Heavy Atoms: 265
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3776.88
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate?

The IUPAC name of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate (CID 146823968) is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate.

What is the SMILES notation for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate?

The canonical SMILES for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)C(C)(C)CCOCC(=O)CC(CC(=O)COCCC(C)(C)S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1)(CC(=O)COCCC(C)(C)S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1)CC(=O)COCCC(C)(C)S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1.

What is the InChIKey of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate?

The InChIKey is SCPBZVXXGRPTDD-LKUIZZSRSA-N. The full InChI is InChI=1S/C201H296N12O48S4/c1-137(2)101-169(202-185(230)153(73-69-145-53-37-29-38-54-145)113-161(214)125-210-81-93-250-94-82-210)177(222)117-157(109-149-61-45-33-46-62-149)189(234)206-173(105-141(9)10)181(226)197(25,238)133-258-262(242,243)193(17,18)77-89-254-129-165(218)121-201(122-166(219)130-255-90-78-194(19,20)263(244,245)259-134-198(26,239)182(227)174(106-142(11)12)207-190(235)158(110-150-63-47-34-48-64-150)118-178(223)170(102-138(3)4)203-186(231)154(74-70-146-55-39-30-40-56-146)114-162(215)126-211-83-95-251-96-84-211,123-167(220)131-256-91-79-195(21,22)264(246,247)260-135-199(27,240)183(228)175(107-143(13)14)208-191(236)159(111-151-65-49-35-50-66-151)119-179(224)171(103-139(5)6)204-187(232)155(75-71-147-57-41-31-42-58-147)115-163(216)127-212-85-97-252-98-86-212)124-168(221)132-257-92-80-196(23,24)265(248,249)261-136-200(28,241)184(229)176(108-144(15)16)209-192(237)160(112-152-67-51-36-52-68-152)120-180(225)172(104-140(7)8)205-188(233)156(76-72-148-59-43-32-44-60-148)116-164(217)128-213-87-99-253-100-88-213/h29-68,137-144,153-160,169-176,238-241H,69-136H2,1-28H3,(H,202,230)(H,203,231)(H,204,232)(H,205,233)(H,206,234)(H,207,235)(H,208,236)(H,209,237)/t153-,154-,155-,156-,157-,158-,159-,160-,169+,170+,171+,172+,173+,174+,175+,176+,197?,198?,199?,200?,201?/m1/s1.

What are the key properties of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate?

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate has a molecular weight of 3776.88 g/mol, XLogP of 18.90, 132 rotatable bonds, 12 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[7-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-4,4-bis[3-[3-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-3-methylbutoxy]-2-oxopropyl]-2,6-dioxoheptoxy]-2-methylbutane-2-sulfonate is sourced from PubChem (CID 146823968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).