N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol

C22H43N5O4S — CID 144716593

IUPACN-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol
SMILESCC.CC(=O)NCC(C)(C)OCCC(C)(C)CN(N)/C=C(\N)CN1C(=O)C=CC1=O.CS
InChIInChI=1S/C19H33N5O4.C2H6.CH4S/c1-14(25)22-12-19(4,5)28-9-8-18(2,3)13-23(21)10-15(20)11-24-16(26)6-7-17(24)27;2*1-2/h6-7,10H,8-9,11-13,20-21H2,1-5H3,(H,22,25);1-2H3;2H,1H3/b15-10-;;
InChIKeyADBJQHZONSNXMQ-RDHFQGMDSA-N
MW473.68 g/mol
LogP1.81
Rot. Bonds11

About N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol

N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol (PubChem CID 144716593) has the molecular formula C22H43N5O4S and a molecular weight of 473.68 g/mol. Its IUPAC name is N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol.

Molecular Properties

Compound NameN-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol
PubChem CID144716593
Molecular FormulaC22H43N5O4S
Molecular Weight473.68 g/mol
Exact Mass473.30
IUPAC NameN-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol
SMILESCC.CC(=O)NCC(C)(C)OCCC(C)(C)CN(N)/C=C(\N)CN1C(=O)C=CC1=O.CS
InChIInChI=1S/C19H33N5O4.C2H6.CH4S/c1-14(25)22-12-19(4,5)28-9-8-18(2,3)13-23(21)10-15(20)11-24-16(26)6-7-17(24)27;2*1-2/h6-7,10H,8-9,11-13,20-21H2,1-5H3,(H,22,25);1-2H3;2H,1H3/b15-10-;;
InChIKeyADBJQHZONSNXMQ-RDHFQGMDSA-N
XLogP1.81
TPSA130.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol?
The IUPAC name of N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol (CID 144716593) is N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol.
What is the SMILES notation for N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol?
The canonical SMILES for N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol is CC.CC(=O)NCC(C)(C)OCCC(C)(C)CN(N)/C=C(\N)CN1C(=O)C=CC1=O.CS.
What is the InChIKey of N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol?
The InChIKey is ADBJQHZONSNXMQ-RDHFQGMDSA-N. The full InChI is InChI=1S/C19H33N5O4.C2H6.CH4S/c1-14(25)22-12-19(4,5)28-9-8-18(2,3)13-23(21)10-15(20)11-24-16(26)6-7-17(24)27;2*1-2/h6-7,10H,8-9,11-13,20-21H2,1-5H3,(H,22,25);1-2H3;2H,1H3/b15-10-;;.
What are the key properties of N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol?
N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol has a molecular weight of 473.68 g/mol, XLogP of 1.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]-3,3-dimethylbutoxy]-2-methylpropyl]acetamide;ethane;methanethiol is sourced from PubChem (CID 144716593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).