(2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C52H62N10O13S2 — CID 176938682

IUPAC(2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCn1cc(-c2cc(CS(C)(=O)=O)c(C(=O)NCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2NCC2CC2)c2cc(C(=O)NCCNC(=O)CCN3C(=O)CC(SC[C@H](N)C(=O)O)C3=O)[nH]c2c1=O
InChIInChI=1S/C52H62N10O13S2/c1-60-24-36(34-21-39(58-45(34)51(60)71)47(67)56-17-16-54-42(63)14-18-61-44(65)22-41(50(61)70)76-26-37(53)52(72)73)33-19-30(27-77(2,74)75)32(20-38(33)57-23-28-10-11-28)46(66)55-15-5-3-4-7-29-8-6-9-31-35(29)25-62(49(31)69)40-12-13-43(64)59-48(40)68/h6,8-9,19-21,24,28,37,40-41,57-58H,3-5,7,10-18,22-23,25-27,53H2,1-2H3,(H,54,63)(H,55,66)(H,56,67)(H,72,73)(H,59,64,68)/t37-,40?,41?/m0/s1
InChIKeyKFWXYSSSUJXADV-OPPVRDTCSA-N
MW1099.26 g/mol
LogP1.31
Rot. Bonds25

About (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 176938682) has the molecular formula C52H62N10O13S2 and a molecular weight of 1099.26 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID176938682
Molecular FormulaC52H62N10O13S2
Molecular Weight1099.26 g/mol
Exact Mass1098.39
IUPAC Name(2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCn1cc(-c2cc(CS(C)(=O)=O)c(C(=O)NCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2NCC2CC2)c2cc(C(=O)NCCNC(=O)CCN3C(=O)CC(SC[C@H](N)C(=O)O)C3=O)[nH]c2c1=O
InChIInChI=1S/C52H62N10O13S2/c1-60-24-36(34-21-39(58-45(34)51(60)71)47(67)56-17-16-54-42(63)14-18-61-44(65)22-41(50(61)70)76-26-37(53)52(72)73)33-19-30(27-77(2,74)75)32(20-38(33)57-23-28-10-11-28)46(66)55-15-5-3-4-7-29-8-6-9-31-35(29)25-62(49(31)69)40-12-13-43(64)59-48(40)68/h6,8-9,19-21,24,28,37,40-41,57-58H,3-5,7,10-18,22-23,25-27,53H2,1-2H3,(H,54,63)(H,55,66)(H,56,67)(H,72,73)(H,59,64,68)/t37-,40?,41?/m0/s1
InChIKeyKFWXYSSSUJXADV-OPPVRDTCSA-N
XLogP1.31
TPSA338.44 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.26
LogP ≤ 51.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid with MolForge

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Related Compounds

N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 176938589
N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155126752
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
(2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate
CID 174302408
(2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 174302409
3-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypentanoic acid
CID 156535665
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide
CID 149051432
3-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788872

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 176938682) is (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is Cn1cc(-c2cc(CS(C)(=O)=O)c(C(=O)NCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2NCC2CC2)c2cc(C(=O)NCCNC(=O)CCN3C(=O)CC(SC[C@H](N)C(=O)O)C3=O)[nH]c2c1=O.
What is the InChIKey of (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is KFWXYSSSUJXADV-OPPVRDTCSA-N. The full InChI is InChI=1S/C52H62N10O13S2/c1-60-24-36(34-21-39(58-45(34)51(60)71)47(67)56-17-16-54-42(63)14-18-61-44(65)22-41(50(61)70)76-26-37(53)52(72)73)33-19-30(27-77(2,74)75)32(20-38(33)57-23-28-10-11-28)46(66)55-15-5-3-4-7-29-8-6-9-31-35(29)25-62(49(31)69)40-12-13-43(64)59-48(40)68/h6,8-9,19-21,24,28,37,40-41,57-58H,3-5,7,10-18,22-23,25-27,53H2,1-2H3,(H,54,63)(H,55,66)(H,56,67)(H,72,73)(H,59,64,68)/t37-,40?,41?/m0/s1.
What are the key properties of (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 1099.26 g/mol, XLogP of 1.31, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 176938682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).