(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide

C63H66ClN9O11 — CID 161084823

IUPAC(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide
SMILESC=CC(=O)Nc1cc(Cl)nc(CCCCC(=O)N[C@H](C(=O)C[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=C[C@@H]4C3)cc2)C(C)C)n1
InChIInChI=1S/C63H66ClN9O11/c1-8-58(75)70-57-31-55(64)68-56(69-57)12-9-10-13-59(76)71-60(36(2)3)50(74)24-37(4)61(77)67-42-18-14-38(15-19-42)40-25-43-32-65-48-29-53(51(81-6)27-46(48)62(78)72(43)34-40)83-22-11-23-84-54-30-49-47(28-52(54)82-7)63(79)73-35-41(26-44(73)33-66-49)39-16-20-45(80-5)21-17-39/h8,14-21,27-37,43-44,60H,1,9-13,22-26H2,2-7H3,(H,67,77)(H,71,76)(H,68,69,70,75)/t37-,43+,44-,60+/m1/s1
InChIKeyUGJDKHDEFABTME-LJJVYVRASA-N
MW1160.73 g/mol
LogP10.16
Rot. Bonds25

About (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide

(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide (PubChem CID 161084823) has the molecular formula C63H66ClN9O11 and a molecular weight of 1160.73 g/mol. Its IUPAC name is (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide
PubChem CID161084823
Molecular FormulaC63H66ClN9O11
Molecular Weight1160.73 g/mol
Exact Mass1159.46
IUPAC Name(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide
SMILESC=CC(=O)Nc1cc(Cl)nc(CCCCC(=O)N[C@H](C(=O)C[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=C[C@@H]4C3)cc2)C(C)C)n1
InChIInChI=1S/C63H66ClN9O11/c1-8-58(75)70-57-31-55(64)68-56(69-57)12-9-10-13-59(76)71-60(36(2)3)50(74)24-37(4)61(77)67-42-18-14-38(15-19-42)40-25-43-32-65-48-29-53(51(81-6)27-46(48)62(78)72(43)34-40)83-22-11-23-84-54-30-49-47(28-52(54)82-7)63(79)73-35-41(26-44(73)33-66-49)39-16-20-45(80-5)21-17-39/h8,14-21,27-37,43-44,60H,1,9-13,22-26H2,2-7H3,(H,67,77)(H,71,76)(H,68,69,70,75)/t37-,43+,44-,60+/m1/s1
InChIKeyUGJDKHDEFABTME-LJJVYVRASA-N
XLogP10.16
TPSA241.64 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.73
LogP ≤ 510.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[4-[(6aS)-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]-2-[4-[[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]amino]butanoylamino]-3-methylbutanamide
CID 134298307
(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide
CID 158158146
(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-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]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-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]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanamide)
CID 159750086
methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate
CID 158352132
(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanamide
CID 159228299
N-[1-[[(2R)-1-[4-[(6aS)-2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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]-6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanamide
CID 134593123
(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanamide
CID 146879573
6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 137484688
CID 159789987
CID 159789987
(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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]-2-(3-ethoxypropanoylamino)-3-methylbutanamide
CID 159765306
(2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-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]-2-amino-3-methylbutanamide
CID 155453342
(2R,5S)-N-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide
CID 163554462

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide?
The IUPAC name of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide (CID 161084823) is (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide.
What is the SMILES notation for (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide?
The canonical SMILES for (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide is C=CC(=O)Nc1cc(Cl)nc(CCCCC(=O)N[C@H](C(=O)C[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=C[C@@H]4C3)cc2)C(C)C)n1.
What is the InChIKey of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide?
The InChIKey is UGJDKHDEFABTME-LJJVYVRASA-N. The full InChI is InChI=1S/C63H66ClN9O11/c1-8-58(75)70-57-31-55(64)68-56(69-57)12-9-10-13-59(76)71-60(36(2)3)50(74)24-37(4)61(77)67-42-18-14-38(15-19-42)40-25-43-32-65-48-29-53(51(81-6)27-46(48)62(78)72(43)34-40)83-22-11-23-84-54-30-49-47(28-52(54)82-7)63(79)73-35-41(26-44(73)33-66-49)39-16-20-45(80-5)21-17-39/h8,14-21,27-37,43-44,60H,1,9-13,22-26H2,2-7H3,(H,67,77)(H,71,76)(H,68,69,70,75)/t37-,43+,44-,60+/m1/s1.
What are the key properties of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide?
(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide has a molecular weight of 1160.73 g/mol, XLogP of 10.16, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aR)-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]phenyl]-5-[5-[4-chloro-6-(prop-2-enoylamino)pyrimidin-2-yl]pentanoylamino]-2,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 161084823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).