N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C19H29N4O7PS — CID 23558131

IUPACN-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C19H29N4O7PS/c20-14(19(28)31-32)3-1-2-7-21-16(25)13-30-12-11-29-10-8-22-15(24)6-9-23-17(26)4-5-18(23)27/h4-5,14H,1-3,6-13,20H2,(H,21,25)(H,22,24)
InChIKeyNBKNNJODLBSIQF-UHFFFAOYSA-N
MW488.50 g/mol
LogP-1.00
Rot. Bonds18

About N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 23558131) has the molecular formula C19H29N4O7PS and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID23558131
Molecular FormulaC19H29N4O7PS
Molecular Weight488.50 g/mol
Exact Mass488.15
IUPAC NameN-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C19H29N4O7PS/c20-14(19(28)31-32)3-1-2-7-21-16(25)13-30-12-11-29-10-8-22-15(24)6-9-23-17(26)4-5-18(23)27/h4-5,14H,1-3,6-13,20H2,(H,21,25)(H,22,24)
InChIKeyNBKNNJODLBSIQF-UHFFFAOYSA-N
XLogP-1.00
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 23558131) is N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is NC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is NBKNNJODLBSIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N4O7PS/c20-14(19(28)31-32)3-1-2-7-21-16(25)13-30-12-11-29-10-8-22-15(24)6-9-23-17(26)4-5-18(23)27/h4-5,14H,1-3,6-13,20H2,(H,21,25)(H,22,24).
What are the key properties of N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 488.50 g/mol, XLogP of -1.00, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 23558131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).