(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

C114H153N21O24S — CID 163641848

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 163641848) has the molecular formula C114H153N21O24S and a molecular weight of 2233.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 163641848
• Molecular Formula: C114H153N21O24S
• Molecular Weight: 2233.67 g/mol
• Exact Mass: 2232.11
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CCSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(C3=CN4C(=O)c5cc(OC)c(OCCCOc6cc7c(cc6OC)C(=O)N6C=C(c8ccc(OC)cc8)C[C@H]6C=N7)cc5N=CC4C3)cc2)C(C)C)C1=O)NC(C)=O
• InChI: InChI=1S/C114H153N21O24S/c1-65(2)52-86(112(153)154)127-105(146)99(114(7,8)9)129-101(142)85(53-69-30-38-77(137)39-31-69)126-103(144)88-27-21-47-131(88)109(150)82(25-19-43-115)125-102(143)87(26-20-45-119-113(116)117)130(10)110(151)89-28-22-48-132(89)108(149)81(123-68(6)136)24-16-17-44-118-95(138)42-51-160-94-60-97(140)133(111(94)152)46-18-14-15-29-96(139)128-98(66(3)4)104(145)122-67(5)100(141)124-74-36-32-70(33-37-74)72-54-75-61-120-83-58-92(90(156-12)56-79(83)106(147)134(75)63-72)158-49-23-50-159-93-59-84-80(57-91(93)157-13)107(148)135-64-73(55-76(135)62-121-84)71-34-40-78(155-11)41-35-71/h30-41,56-59,61-67,75-76,81-82,85-89,94,98-99,137H,14-29,42-55,60,115H2,1-13H3,(H,118,138)(H,122,145)(H,123,136)(H,124,141)(H,125,143)(H,126,144)(H,127,146)(H,128,139)(H,129,142)(H,153,154)(H4,116,117,119)/t67-,75?,76-,81-,82-,85-,86-,87-,88-,89-,94?,98-,99+/m0/s1
• InChIKey: IEXGSEIUTRIPLS-YOVNBAIKSA-N
• XLogP: 7.57
• TPSA: 617.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 57
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2233.67
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid (CID 163641848) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid is [H]/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CCSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(C3=CN4C(=O)c5cc(OC)c(OCCCOc6cc7c(cc6OC)C(=O)N6C=C(c8ccc(OC)cc8)C[C@H]6C=N7)cc5N=CC4C3)cc2)C(C)C)C1=O)NC(C)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is IEXGSEIUTRIPLS-YOVNBAIKSA-N. The full InChI is InChI=1S/C114H153N21O24S/c1-65(2)52-86(112(153)154)127-105(146)99(114(7,8)9)129-101(142)85(53-69-30-38-77(137)39-31-69)126-103(144)88-27-21-47-131(88)109(150)82(25-19-43-115)125-102(143)87(26-20-45-119-113(116)117)130(10)110(151)89-28-22-48-132(89)108(149)81(123-68(6)136)24-16-17-44-118-95(138)42-51-160-94-60-97(140)133(111(94)152)46-18-14-15-29-96(139)128-98(66(3)4)104(145)122-67(5)100(141)124-74-36-32-70(33-37-74)72-54-75-61-120-83-58-92(90(156-12)56-79(83)106(147)134(75)63-72)158-49-23-50-159-93-59-84-80(57-91(93)157-13)107(148)135-64-73(55-76(135)62-121-84)71-34-40-78(155-11)41-35-71/h30-41,56-59,61-67,75-76,81-82,85-89,94,98-99,137H,14-29,42-55,60,115H2,1-13H3,(H,118,138)(H,122,145)(H,123,136)(H,124,141)(H,125,143)(H,126,144)(H,127,146)(H,128,139)(H,129,142)(H,153,154)(H4,116,117,119)/t67-,75?,76-,81-,82-,85-,86-,87-,88-,89-,94?,98-,99+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 2233.67 g/mol, XLogP of 7.57, 57 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[3-[1-[6-[[(2S)-1-[[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-5-carbamimidamidopentanoyl]amino]-5-aminopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 163641848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).