N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C50H56ClN11O12 — CID 171781298

IUPACN-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)N(CNC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)CCCCCN4C(=O)C=CC4=O)C2=O)C3=O)cc1Cl
InChIInChI=1S/C50H56ClN11O12/c1-30-11-13-34(22-36(30)51)58-50(74)56-23-32-12-14-35-33(20-32)28-61(48(35)72)38-15-16-46(70)62(49(38)73)29-57-42(66)25-53-41(65)26-55-47(71)37(21-31-8-4-2-5-9-31)59-43(67)27-54-40(64)24-52-39(63)10-6-3-7-19-60-44(68)17-18-45(60)69/h2,4-5,8-9,11-14,17-18,20,22,37-38H,3,6-7,10,15-16,19,21,23-29H2,1H3,(H,52,63)(H,53,65)(H,54,64)(H,55,71)(H,57,66)(H,59,67)(H2,56,58,74)/t37-,38?/m0/s1
InChIKeyJGOINGXCJGZJIZ-AIQPRDSRSA-N
MW1038.52 g/mol
LogP0.19
Rot. Bonds24

About N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 171781298) has the molecular formula C50H56ClN11O12 and a molecular weight of 1038.52 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID171781298
Molecular FormulaC50H56ClN11O12
Molecular Weight1038.52 g/mol
Exact Mass1037.38
IUPAC NameN-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)N(CNC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)CCCCCN4C(=O)C=CC4=O)C2=O)C3=O)cc1Cl
InChIInChI=1S/C50H56ClN11O12/c1-30-11-13-34(22-36(30)51)58-50(74)56-23-32-12-14-35-33(20-32)28-61(48(35)72)38-15-16-46(70)62(49(38)73)29-57-42(66)25-53-41(65)26-55-47(71)37(21-31-8-4-2-5-9-31)59-43(67)27-54-40(64)24-52-39(63)10-6-3-7-19-60-44(68)17-18-45(60)69/h2,4-5,8-9,11-14,17-18,20,22,37-38H,3,6-7,10,15-16,19,21,23-29H2,1H3,(H,52,63)(H,53,65)(H,54,64)(H,55,71)(H,57,66)(H,59,67)(H2,56,58,74)/t37-,38?/m0/s1
InChIKeyJGOINGXCJGZJIZ-AIQPRDSRSA-N
XLogP0.19
TPSA310.80 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.52
LogP ≤ 50.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 171781298) is N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is Cc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)N(CNC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)CCCCCN4C(=O)C=CC4=O)C2=O)C3=O)cc1Cl.
What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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 JGOINGXCJGZJIZ-AIQPRDSRSA-N. The full InChI is InChI=1S/C50H56ClN11O12/c1-30-11-13-34(22-36(30)51)58-50(74)56-23-32-12-14-35-33(20-32)28-61(48(35)72)38-15-16-46(70)62(49(38)73)29-57-42(66)25-53-41(65)26-55-47(71)37(21-31-8-4-2-5-9-31)59-43(67)27-54-40(64)24-52-39(63)10-6-3-7-19-60-44(68)17-18-45(60)69/h2,4-5,8-9,11-14,17-18,20,22,37-38H,3,6-7,10,15-16,19,21,23-29H2,1H3,(H,52,63)(H,53,65)(H,54,64)(H,55,71)(H,57,66)(H,59,67)(H2,56,58,74)/t37-,38?/m0/s1.
What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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 1038.52 g/mol, XLogP of 0.19, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-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 171781298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).