N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide

C21H25N7O6S — CID 90676928

IUPACN-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide
SMILESC=C(NC(=O)C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1cscn1)C(N)=O
InChIInChI=1S/C21H25N7O6S/c1-10(16(22)29)24-17(30)12(3)26-20(33)15-6-5-7-28(15)21(34)13(4)27-18(31)11(2)25-19(32)14-8-35-9-23-14/h8-9,13,15H,1-3,5-7H2,4H3,(H2,22,29)(H,24,30)(H,25,32)(H,26,33)(H,27,31)/t13-,15-/m0/s1
InChIKeyGNQDLGUFFHLYQE-ZFWWWQNUSA-N
MW503.54 g/mol
LogP-1.37
Rot. Bonds10

About N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide

N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 90676928) has the molecular formula C21H25N7O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID90676928
Molecular FormulaC21H25N7O6S
Molecular Weight503.54 g/mol
Exact Mass503.16
IUPAC NameN-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide
SMILESC=C(NC(=O)C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1cscn1)C(N)=O
InChIInChI=1S/C21H25N7O6S/c1-10(16(22)29)24-17(30)12(3)26-20(33)15-6-5-7-28(15)21(34)13(4)27-18(31)11(2)25-19(32)14-8-35-9-23-14/h8-9,13,15H,1-3,5-7H2,4H3,(H2,22,29)(H,24,30)(H,25,32)(H,26,33)(H,27,31)/t13-,15-/m0/s1
InChIKeyGNQDLGUFFHLYQE-ZFWWWQNUSA-N
XLogP-1.37
TPSA192.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide (CID 90676928) is N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide is C=C(NC(=O)C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1cscn1)C(N)=O.
What is the InChIKey of N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GNQDLGUFFHLYQE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H25N7O6S/c1-10(16(22)29)24-17(30)12(3)26-20(33)15-6-5-7-28(15)21(34)13(4)27-18(31)11(2)25-19(32)14-8-35-9-23-14/h8-9,13,15H,1-3,5-7H2,4H3,(H2,22,29)(H,24,30)(H,25,32)(H,26,33)(H,27,31)/t13-,15-/m0/s1.
What are the key properties of N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide?
N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 503.54 g/mol, XLogP of -1.37, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90676928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).