(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

C61H64ClN11O11 — CID 134298307

About (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

(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 (PubChem CID 134298307) has the molecular formula C61H64ClN11O11 and a molecular weight of 1162.70 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134298307
• Molecular Formula: C61H64ClN11O11
• Molecular Weight: 1162.70 g/mol
• Exact Mass: 1161.45
• IUPAC Name: (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
• SMILES: C=CC(=O)Nc1cc(Cl)nc(NCCCC(=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=C[C@@H]4C3)cc2)C(C)C)n1
• InChI: InChI=1S/C61H64ClN11O11/c1-8-54(74)69-53-29-52(62)68-61(70-53)63-20-9-11-55(75)71-56(34(2)3)58(77)66-35(4)57(76)67-40-16-12-36(13-17-40)38-23-41-30-64-46-27-50(48(81-6)25-44(46)59(78)72(41)32-38)83-21-10-22-84-51-28-47-45(26-49(51)82-7)60(79)73-33-39(24-42(73)31-65-47)37-14-18-43(80-5)19-15-37/h8,12-19,25-35,41-42,56H,1,9-11,20-24H2,2-7H3,(H,66,77)(H,67,76)(H,71,75)(H2,63,68,69,70,74)/t35-,41-,42-,56-/m0/s1
• InChIKey: RRBNXPOFUFCOOT-OGKFTKNWSA-N
• XLogP: 8.55
• TPSA: 265.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.70
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=CC(=O)Nc1cc(Cl)nc(NCCCC(=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=C[C@@H]4C3)cc2)C(C)C)n1.

What is the InChIKey of (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?

The InChIKey is RRBNXPOFUFCOOT-OGKFTKNWSA-N. The full InChI is InChI=1S/C61H64ClN11O11/c1-8-54(74)69-53-29-52(62)68-61(70-53)63-20-9-11-55(75)71-56(34(2)3)58(77)66-35(4)57(76)67-40-16-12-36(13-17-40)38-23-41-30-64-46-27-50(48(81-6)25-44(46)59(78)72(41)32-38)83-21-10-22-84-51-28-47-45(26-49(51)82-7)60(79)73-33-39(24-42(73)31-65-47)37-14-18-43(80-5)19-15-37/h8,12-19,25-35,41-42,56H,1,9-11,20-24H2,2-7H3,(H,66,77)(H,67,76)(H,71,75)(H2,63,68,69,70,74)/t35-,41-,42-,56-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1162.70 g/mol, XLogP of 8.55, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 134298307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).