methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C114H169N17O28 — CID 166780947

About methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 166780947) has the molecular formula C114H169N17O28 and a molecular weight of 2225.70 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 166780947
• Molecular Formula: C114H169N17O28
• Molecular Weight: 2225.70 g/mol
• Exact Mass: 2224.23
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: C#CC(=O)NCCCC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC(C)C(=O)NCCCC(=O)N(C)C(C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)C(C)C)C(C)C)CCC(=O)NCCOCCOCCC(=O)NC(C(=O)NCC(=O)N1C[C@@H]2CC(=C)CN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C=N4)cc21)C(C)C
• InChI: InChI=1S/C114H169N17O28/c1-21-76(11)105(92(151-18)65-100(139)128-45-31-34-86(128)106(152-19)77(12)107(141)122-85(114(148)153-20)60-79-32-25-23-26-33-79)126(15)113(147)103(72(5)6)124-110(144)104(73(7)8)125(14)98(137)35-29-42-118-108(142)78(13)121-96(135)39-50-154-54-56-156-52-43-116-94(133)37-46-127(99(138)36-30-41-115-93(132)22-2)47-38-95(134)117-44-53-157-57-55-155-51-40-97(136)123-102(71(3)4)109(143)120-67-101(140)131-70-81-59-75(10)69-130(81)112(146)83-62-89(150-17)91(64-87(83)131)159-49-28-24-27-48-158-90-63-84-82(61-88(90)149-16)111(145)129-68-74(9)58-80(129)66-119-84/h2,23,25-26,32-33,61-64,66,71-73,76-78,80-81,85-86,92,102-106H,9-10,21,24,27-31,34-60,65,67-70H2,1,3-8,11-20H3,(H,115,132)(H,116,133)(H,117,134)(H,118,142)(H,120,143)(H,121,135)(H,122,141)(H,123,136)(H,124,144)/t76-,77+,78?,80-,81-,85-,86-,92+,102?,103-,104?,105-,106+/m0/s1
• InChIKey: YHHCZOZGVSSNON-KBAMNXDXSA-N
• XLogP: 5.26
• TPSA: 535.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 70
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2225.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 166780947) is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is C#CC(=O)NCCCC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC(C)C(=O)NCCCC(=O)N(C)C(C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)C(C)C)C(C)C)CCC(=O)NCCOCCOCCC(=O)NC(C(=O)NCC(=O)N1C[C@@H]2CC(=C)CN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C=N4)cc21)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is YHHCZOZGVSSNON-KBAMNXDXSA-N. The full InChI is InChI=1S/C114H169N17O28/c1-21-76(11)105(92(151-18)65-100(139)128-45-31-34-86(128)106(152-19)77(12)107(141)122-85(114(148)153-20)60-79-32-25-23-26-33-79)126(15)113(147)103(72(5)6)124-110(144)104(73(7)8)125(14)98(137)35-29-42-118-108(142)78(13)121-96(135)39-50-154-54-56-156-52-43-116-94(133)37-46-127(99(138)36-30-41-115-93(132)22-2)47-38-95(134)117-44-53-157-57-55-155-51-40-97(136)123-102(71(3)4)109(143)120-67-101(140)131-70-81-59-75(10)69-130(81)112(146)83-62-89(150-17)91(64-87(83)131)159-49-28-24-27-48-158-90-63-84-82(61-88(90)149-16)111(145)129-68-74(9)58-80(129)66-119-84/h2,23,25-26,32-33,61-64,66,71-73,76-78,80-81,85-86,92,102-106H,9-10,21,24,27-31,34-60,65,67-70H2,1,3-8,11-20H3,(H,115,132)(H,116,133)(H,117,134)(H,118,142)(H,120,143)(H,121,135)(H,122,141)(H,123,136)(H,124,144)/t76-,77+,78?,80-,81-,85-,86-,92+,102?,103-,104?,105-,106+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 2225.70 g/mol, XLogP of 5.26, 70 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[4-[2-[3-[2-[2-[3-[[3-[2-[2-[3-[[1-[[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-ynoylamino)butanoyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]propanoylamino]butanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 166780947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).