2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide

C51H78N10O10S — CID 121402942

IUPAC2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C(=O)CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC5SCC(NC)C5N)CC4)cc3)n2)CC1
InChIInChI=1S/C51H78N10O10S/c1-3-46(64)59-22-17-37(18-23-59)41-16-15-40(49(53)66)50(58-41)57-39-13-11-38(12-14-39)51(67)61-26-24-60(25-27-61)47(65)10-6-7-20-55-45(63)19-28-68-30-32-70-34-35-71-33-31-69-29-21-56-44(62)9-5-4-8-43-48(52)42(54-2)36-72-43/h3,11-16,37,42-43,48,54H,1,4-10,17-36,52H2,2H3,(H2,53,66)(H,55,63)(H,56,62)(H,57,58)
InChIKeyFGEAMTPLVQQTSZ-UHFFFAOYSA-N
MW1023.31 g/mol
LogP2.55
Rot. Bonds32

About 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide

2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide (PubChem CID 121402942) has the molecular formula C51H78N10O10S and a molecular weight of 1023.31 g/mol. Its IUPAC name is 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide
PubChem CID121402942
Molecular FormulaC51H78N10O10S
Molecular Weight1023.31 g/mol
Exact Mass1022.56
IUPAC Name2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C(=O)CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC5SCC(NC)C5N)CC4)cc3)n2)CC1
InChIInChI=1S/C51H78N10O10S/c1-3-46(64)59-22-17-37(18-23-59)41-16-15-40(49(53)66)50(58-41)57-39-13-11-38(12-14-39)51(67)61-26-24-60(25-27-61)47(65)10-6-7-20-55-45(63)19-28-68-30-32-70-34-35-71-33-31-69-29-21-56-44(62)9-5-4-8-43-48(52)42(54-2)36-72-43/h3,11-16,37,42-43,48,54H,1,4-10,17-36,52H2,2H3,(H2,53,66)(H,55,63)(H,56,62)(H,57,58)
InChIKeyFGEAMTPLVQQTSZ-UHFFFAOYSA-N
XLogP2.55
TPSA262.11 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.31
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 121400518
1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one
CID 157438041
6-(1-prop-2-enoylpiperidin-4-yl)-2-(pyridin-3-ylamino)pyridine-3-carboxamide
CID 118043235
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-5-(3,4-diaminothiolan-2-yl)pentanamide
CID 70828633
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 157390730
6-methyl-2-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-N-(2-propoxyethyl)pyridine-3-carboxamide
CID 3852421
N-[3-[2-[2-[3-[5-[(2S)-4-acetamido-3-methylthiolan-2-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
CID 139565522
(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide
CID 163921100
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pentanamide
CID 138549237
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-5-(2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 132608572
3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 123171464
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide
CID 130272033

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide (CID 121402942) is 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide is C=CC(=O)N1CCC(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C(=O)CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC5SCC(NC)C5N)CC4)cc3)n2)CC1.
What is the InChIKey of 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide?
The InChIKey is FGEAMTPLVQQTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N10O10S/c1-3-46(64)59-22-17-37(18-23-59)41-16-15-40(49(53)66)50(58-41)57-39-13-11-38(12-14-39)51(67)61-26-24-60(25-27-61)47(65)10-6-7-20-55-45(63)19-28-68-30-32-70-34-35-71-33-31-69-29-21-56-44(62)9-5-4-8-43-48(52)42(54-2)36-72-43/h3,11-16,37,42-43,48,54H,1,4-10,17-36,52H2,2H3,(H2,53,66)(H,55,63)(H,56,62)(H,57,58).
What are the key properties of 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide?
2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide has a molecular weight of 1023.31 g/mol, XLogP of 2.55, 32 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121402942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).