(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C55H70N8O9 — CID 166177015

IUPAC(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCNC(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C55H70N8O9/c1-33(56-5)48(65)60-47(55(2,3)4)54(71)62-32-36-27-39(21-19-35(36)28-45(62)51(68)58-43-18-14-16-34-15-10-11-17-40(34)43)72-26-13-9-7-6-8-12-25-57-49(66)37-30-61(31-37)38-20-22-41-42(29-38)53(70)63(52(41)69)44-23-24-46(64)59-50(44)67/h10-11,15,17,19-22,27,29,33,37,43-45,47,56H,6-9,12-14,16,18,23-26,28,30-32H2,1-5H3,(H,57,66)(H,58,68)(H,60,65)(H,59,64,67)/t33-,43+,44?,45-,47+/m0/s1
InChIKeySZHRKMBISSMURE-LXHHKSBKSA-N
MW987.21 g/mol
LogP4.65
Rot. Bonds19

About (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 166177015) has the molecular formula C55H70N8O9 and a molecular weight of 987.21 g/mol. Its IUPAC name is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID166177015
Molecular FormulaC55H70N8O9
Molecular Weight987.21 g/mol
Exact Mass986.53
IUPAC Name(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCNC(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C55H70N8O9/c1-33(56-5)48(65)60-47(55(2,3)4)54(71)62-32-36-27-39(21-19-35(36)28-45(62)51(68)58-43-18-14-16-34-15-10-11-17-40(34)43)72-26-13-9-7-6-8-12-25-57-49(66)37-30-61(31-37)38-20-22-41-42(29-38)53(70)63(52(41)69)44-23-24-46(64)59-50(44)67/h10-11,15,17,19-22,27,29,33,37,43-45,47,56H,6-9,12-14,16,18,23-26,28,30-32H2,1-5H3,(H,57,66)(H,58,68)(H,60,65)(H,59,64,67)/t33-,43+,44?,45-,47+/m0/s1
InChIKeySZHRKMBISSMURE-LXHHKSBKSA-N
XLogP4.65
TPSA215.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.21
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 166177015) is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCNC(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.
What is the InChIKey of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SZHRKMBISSMURE-LXHHKSBKSA-N. The full InChI is InChI=1S/C55H70N8O9/c1-33(56-5)48(65)60-47(55(2,3)4)54(71)62-32-36-27-39(21-19-35(36)28-45(62)51(68)58-43-18-14-16-34-15-10-11-17-40(34)43)72-26-13-9-7-6-8-12-25-57-49(66)37-30-61(31-37)38-20-22-41-42(29-38)53(70)63(52(41)69)44-23-24-46(64)59-50(44)67/h10-11,15,17,19-22,27,29,33,37,43-45,47,56H,6-9,12-14,16,18,23-26,28,30-32H2,1-5H3,(H,57,66)(H,58,68)(H,60,65)(H,59,64,67)/t33-,43+,44?,45-,47+/m0/s1.
What are the key properties of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 987.21 g/mol, XLogP of 4.65, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonyl]amino]octoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 166177015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).