Question 1

What is the IUPAC name of [(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate?

Accepted Answer

The IUPAC name of [(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate (CID 160912050) is [(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate.

Question 2

What is the SMILES notation for [(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate?

Accepted Answer

The canonical SMILES for [(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate 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)(CI)OC(=O)CCc1c[n+](C([n+]2cc(CCC(=O)O[C@](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)[nH]n2)([n+]2cc(CCC(=O)O[C@](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)[nH]n2)[n+]2cc(CCC(=O)O[C@](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)[nH]n2)n[nH]1.

Question 3

What is the InChIKey of [(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate?

Accepted Answer

The InChIKey is JVCLQZFGSSMFDC-BMAHSNERSA-R. The full InChI is InChI=1S/C189H256I4N24O32/c1-125(2)93-157(194-177(234)141(65-61-133-45-29-21-30-46-133)105-153(218)117-210-77-85-242-86-78-210)165(222)109-145(101-137-53-37-25-38-54-137)181(238)198-161(97-129(9)10)173(230)185(17,121-190)246-169(226)73-69-149-113-214(206-202-149)189(215-114-150(203-207-215)70-74-170(227)247-186(18,122-191)174(231)162(98-130(11)12)199-182(239)146(102-138-55-39-26-40-56-138)110-166(223)158(94-126(3)4)195-178(235)142(66-62-134-47-31-22-32-48-134)106-154(219)118-211-79-87-243-88-80-211,216-115-151(204-208-216)71-75-171(228)248-187(19,123-192)175(232)163(99-131(13)14)200-183(240)147(103-139-57-41-27-42-58-139)111-167(224)159(95-127(5)6)196-179(236)143(67-63-135-49-33-23-34-50-135)107-155(220)119-212-81-89-244-90-82-212)217-116-152(205-209-217)72-76-172(229)249-188(20,124-193)176(233)164(100-132(15)16)201-184(241)148(104-140-59-43-28-44-60-140)112-168(225)160(96-128(7)8)197-180(237)144(68-64-136-51-35-24-36-52-136)108-156(221)120-213-83-91-245-92-84-213/h21-60,113-116,125-132,141-148,157-164H,61-112,117-124H2,1-20H3,(H8,194,195,196,197,198,199,200,201,234,235,236,237,238,239,240,241)/p+4/t141-,142-,143-,144-,145-,146-,147-,148-,157+,158+,159+,160+,161+,162+,163+,164+,185-,186-,187-,188-/m1/s1.

Question 4

What are the key properties of [(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate?

Accepted Answer

[(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate has a molecular weight of 3887.91 g/mol, XLogP of 18.58, 112 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate is sourced from PubChem (CID 160912050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3887.91
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	[(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate
PubChem CID	160912050
Molecular Formula	C189H260I4N24O32+4
Molecular Weight	3887.91 g/mol
Exact Mass	3885.56
IUPAC Name	[(2S,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] 3-[3-[tris[5-[3-[(2S,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-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate
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)(CI)OC(=O)CCc1c[n+](C([n+]2cc(CCC(=O)O[C@](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)[nH]n2)([n+]2cc(CCC(=O)O[C@](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)[nH]n2)[n+]2cc(CCC(=O)O[C@](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)[nH]n2)n[nH]1
InChI	InChI=1S/C189H256I4N24O32/c1-125(2)93-157(194-177(234)141(65-61-133-45-29-21-30-46-133)105-153(218)117-210-77-85-242-86-78-210)165(222)109-145(101-137-53-37-25-38-54-137)181(238)198-161(97-129(9)10)173(230)185(17,121-190)246-169(226)73-69-149-113-214(206-202-149)189(215-114-150(203-207-215)70-74-170(227)247-186(18,122-191)174(231)162(98-130(11)12)199-182(239)146(102-138-55-39-26-40-56-138)110-166(223)158(94-126(3)4)195-178(235)142(66-62-134-47-31-22-32-48-134)106-154(219)118-211-79-87-243-88-80-211,216-115-151(204-208-216)71-75-171(228)248-187(19,123-192)175(232)163(99-131(13)14)200-183(240)147(103-139-57-41-27-42-58-139)111-167(224)159(95-127(5)6)196-179(236)143(67-63-135-49-33-23-34-50-135)107-155(220)119-212-81-89-244-90-82-212)217-116-152(205-209-217)72-76-172(229)249-188(20,124-193)176(233)164(100-132(15)16)201-184(241)148(104-140-59-43-28-44-60-140)112-168(225)160(96-128(7)8)197-180(237)144(68-64-136-51-35-24-36-52-136)108-156(221)120-213-83-91-245-92-84-213/h21-60,113-116,125-132,141-148,157-164H,61-112,117-124H2,1-20H3,(H8,194,195,196,197,198,199,200,201,234,235,236,237,238,239,240,241)/p+4/t141-,142-,143-,144-,145-,146-,147-,148-,157+,158+,159+,160+,161+,162+,163+,164+,185-,186-,187-,188-/m1/s1
InChIKey	JVCLQZFGSSMFDC-BMAHSNERSA-R
XLogP	18.58
TPSA	722.96 Å²
H-Bond Donors	12
H-Bond Acceptors	40
Rotatable Bonds	112
Heavy Atoms	249
Complexity	—