N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C56H71N13O11 — CID 156710595

IUPACN-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCCCCOc1nc(N)c2cc(C#N)n(Cc3ccc(CN4CCC(NC(=O)C(OCNC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)C5CC5)CC4)cc3OC)c2n1
InChIInChI=1S/C56H71N13O11/c1-3-4-25-79-56-65-52(58)42-28-41(29-57)69(53(42)66-56)34-39-15-14-37(27-44(39)78-2)33-67-23-20-40(21-24-67)63-55(77)51(38-16-17-38)80-35-62-47(72)31-61-54(76)43(26-36-11-7-5-8-12-36)64-48(73)32-60-46(71)30-59-45(70)13-9-6-10-22-68-49(74)18-19-50(68)75/h5,7-8,11-12,14-15,18-19,27-28,38,40,43,51H,3-4,6,9-10,13,16-17,20-26,30-35H2,1-2H3,(H,59,70)(H,60,71)(H,61,76)(H,62,72)(H,63,77)(H,64,73)(H2,58,65,66)/t43-,51?/m0/s1
InChIKeyYWBKXSRSRBPBFY-HRVVZGNGSA-N
MW1102.26 g/mol
LogP1.63
Rot. Bonds31

About N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 156710595) has the molecular formula C56H71N13O11 and a molecular weight of 1102.26 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID156710595
Molecular FormulaC56H71N13O11
Molecular Weight1102.26 g/mol
Exact Mass1101.54
IUPAC NameN-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCCCCOc1nc(N)c2cc(C#N)n(Cc3ccc(CN4CCC(NC(=O)C(OCNC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)C5CC5)CC4)cc3OC)c2n1
InChIInChI=1S/C56H71N13O11/c1-3-4-25-79-56-65-52(58)42-28-41(29-57)69(53(42)66-56)34-39-15-14-37(27-44(39)78-2)33-67-23-20-40(21-24-67)63-55(77)51(38-16-17-38)80-35-62-47(72)31-61-54(76)43(26-36-11-7-5-8-12-36)64-48(73)32-60-46(71)30-59-45(70)13-9-6-10-22-68-49(74)18-19-50(68)75/h5,7-8,11-12,14-15,18-19,27-28,38,40,43,51H,3-4,6,9-10,13,16-17,20-26,30-35H2,1-2H3,(H,59,70)(H,60,71)(H,61,76)(H,62,72)(H,63,77)(H,64,73)(H2,58,65,66)/t43-,51?/m0/s1
InChIKeyYWBKXSRSRBPBFY-HRVVZGNGSA-N
XLogP1.63
TPSA323.43 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.26
LogP ≤ 51.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 156710595) is N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CCCCOc1nc(N)c2cc(C#N)n(Cc3ccc(CN4CCC(NC(=O)C(OCNC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)C5CC5)CC4)cc3OC)c2n1.
What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is YWBKXSRSRBPBFY-HRVVZGNGSA-N. The full InChI is InChI=1S/C56H71N13O11/c1-3-4-25-79-56-65-52(58)42-28-41(29-57)69(53(42)66-56)34-39-15-14-37(27-44(39)78-2)33-67-23-20-40(21-24-67)63-55(77)51(38-16-17-38)80-35-62-47(72)31-61-54(76)43(26-36-11-7-5-8-12-36)64-48(73)32-60-46(71)30-59-45(70)13-9-6-10-22-68-49(74)18-19-50(68)75/h5,7-8,11-12,14-15,18-19,27-28,38,40,43,51H,3-4,6,9-10,13,16-17,20-26,30-35H2,1-2H3,(H,59,70)(H,60,71)(H,61,76)(H,62,72)(H,63,77)(H,64,73)(H2,58,65,66)/t43-,51?/m0/s1.
What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1102.26 g/mol, XLogP of 1.63, 31 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(2S)-1-[[2-[[2-[[1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]piperidin-4-yl]amino]-1-cyclopropyl-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 156710595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).