[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate

C197H268I4N28O40 — CID 162088952

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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate (PubChem CID 162088952) has the molecular formula C197H268I4N28O40 and a molecular weight of 4176.08 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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate.

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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate
• PubChem CID: 162088952
• Molecular Formula: C197H268I4N28O40
• Molecular Weight: 4176.08 g/mol
• Exact Mass: 4173.60
• 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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate
• SMILES: CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(CI)OC(=O)CNC(=O)COCc1cn(C(n2cc(COCC(=O)NCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)CC(=O)CN3CCOCC3)Cc3ccccc3)nn2)(n2cc(COCC(=O)NCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)CC(=O)CN3CCOCC3)Cc3ccccc3)nn2)n2cc(COCC(=O)NCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)CC(=O)CN3CCOCC3)Cc3ccccc3)nn2)nn1
• InChI: InChI=1S/C197H268I4N28O40/c1-129(2)85-161(206-185(250)145(65-61-137-45-29-21-30-46-137)97-157(230)113-222-69-77-258-78-70-222)169(234)101-149(93-141-53-37-25-38-54-141)189(254)210-165(89-133(9)10)181(246)193(17,125-198)266-177(242)105-202-173(238)121-262-117-153-109-226(218-214-153)197(227-110-154(215-219-227)118-263-122-174(239)203-106-178(243)267-194(18,126-199)182(247)166(90-134(11)12)211-190(255)150(94-142-55-39-26-40-56-142)102-170(235)162(86-130(3)4)207-186(251)146(66-62-138-47-31-22-32-48-138)98-158(231)114-223-71-79-259-80-72-223,228-111-155(216-220-228)119-264-123-175(240)204-107-179(244)268-195(19,127-200)183(248)167(91-135(13)14)212-191(256)151(95-143-57-41-27-42-58-143)103-171(236)163(87-131(5)6)208-187(252)147(67-63-139-49-33-23-34-50-139)99-159(232)115-224-73-81-260-82-74-224)229-112-156(217-221-229)120-265-124-176(241)205-108-180(245)269-196(20,128-201)184(249)168(92-136(15)16)213-192(257)152(96-144-59-43-28-44-60-144)104-172(237)164(88-132(7)8)209-188(253)148(68-64-140-51-35-24-36-52-140)100-160(233)116-225-75-83-261-84-76-225/h21-60,109-112,129-136,145-152,161-168H,61-108,113-128H2,1-20H3,(H,202,238)(H,203,239)(H,204,240)(H,205,241)(H,206,250)(H,207,251)(H,208,252)(H,209,253)(H,210,254)(H,211,255)(H,212,256)(H,213,257)/t145-,146-,147-,148?,149-,150-,151-,152-,161+,162+,163+,164+,165+,166+,167+,168+,193?,194?,195?,196?,197?/m1/s1
• InChIKey: ZDIMLZJFHGFYOZ-JCMIBWHSSA-N
• XLogP: 15.70
• TPSA: 868.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 56
• Rotatable Bonds: 124
• Heavy Atoms: 269
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4176.08
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	56

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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate?

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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate (CID 162088952) 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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate.

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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate?

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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate is CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(CI)OC(=O)CNC(=O)COCc1cn(C(n2cc(COCC(=O)NCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)CC(=O)CN3CCOCC3)Cc3ccccc3)nn2)(n2cc(COCC(=O)NCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)CC(=O)CN3CCOCC3)Cc3ccccc3)nn2)n2cc(COCC(=O)NCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)CC(=O)CN3CCOCC3)Cc3ccccc3)nn2)nn1.

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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate?

The InChIKey is ZDIMLZJFHGFYOZ-JCMIBWHSSA-N. The full InChI is InChI=1S/C197H268I4N28O40/c1-129(2)85-161(206-185(250)145(65-61-137-45-29-21-30-46-137)97-157(230)113-222-69-77-258-78-70-222)169(234)101-149(93-141-53-37-25-38-54-141)189(254)210-165(89-133(9)10)181(246)193(17,125-198)266-177(242)105-202-173(238)121-262-117-153-109-226(218-214-153)197(227-110-154(215-219-227)118-263-122-174(239)203-106-178(243)267-194(18,126-199)182(247)166(90-134(11)12)211-190(255)150(94-142-55-39-26-40-56-142)102-170(235)162(86-130(3)4)207-186(251)146(66-62-138-47-31-22-32-48-138)98-158(231)114-223-71-79-259-80-72-223,228-111-155(216-220-228)119-264-123-175(240)204-107-179(244)268-195(19,127-200)183(248)167(91-135(13)14)212-191(256)151(95-143-57-41-27-42-58-143)103-171(236)163(87-131(5)6)208-187(252)147(67-63-139-49-33-23-34-50-139)99-159(232)115-224-73-81-260-82-74-224)229-112-156(217-221-229)120-265-124-176(241)205-108-180(245)269-196(20,128-201)184(249)168(92-136(15)16)213-192(257)152(96-144-59-43-28-44-60-144)104-172(237)164(88-132(7)8)209-188(253)148(68-64-140-51-35-24-36-52-140)100-160(233)116-225-75-83-261-84-76-225/h21-60,109-112,129-136,145-152,161-168H,61-108,113-128H2,1-20H3,(H,202,238)(H,203,239)(H,204,240)(H,205,241)(H,206,250)(H,207,251)(H,208,252)(H,209,253)(H,210,254)(H,211,255)(H,212,256)(H,213,257)/t145-,146-,147-,148?,149-,150-,151-,152-,161+,162+,163+,164+,165+,166+,167+,168+,193?,194?,195?,196?,197?/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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate?

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate has a molecular weight of 4176.08 g/mol, XLogP of 15.70, 124 rotatable bonds, 12 hydrogen bond donors, and 56 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]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate is sourced from PubChem (CID 162088952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).