5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid

C18H27N5O5P2 — CID 129028828

IUPAC5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid
SMILESC=PNC(CCC(=O)NC(C)(C)C(=O)Oc1ccc(/N=C(\N)NPC)cc1)C(=O)O
InChIInChI=1S/C18H27N5O5P2/c1-18(2,21-14(24)10-9-13(15(25)26)22-29-3)16(27)28-12-7-5-11(6-8-12)20-17(19)23-30-4/h5-8,13,22,30H,3,9-10H2,1-2,4H3,(H,21,24)(H,25,26)(H3,19,20,23)
InChIKeyDSQXSSOWKHFTPK-UHFFFAOYSA-N
MW455.39 g/mol
LogP1.36
Rot. Bonds11

About 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid

5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid (PubChem CID 129028828) has the molecular formula C18H27N5O5P2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid
PubChem CID129028828
Molecular FormulaC18H27N5O5P2
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid
SMILESC=PNC(CCC(=O)NC(C)(C)C(=O)Oc1ccc(/N=C(\N)NPC)cc1)C(=O)O
InChIInChI=1S/C18H27N5O5P2/c1-18(2,21-14(24)10-9-13(15(25)26)22-29-3)16(27)28-12-7-5-11(6-8-12)20-17(19)23-30-4/h5-8,13,22,30H,3,9-10H2,1-2,4H3,(H,21,24)(H,25,26)(H3,19,20,23)
InChIKeyDSQXSSOWKHFTPK-UHFFFAOYSA-N
XLogP1.36
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid (CID 129028828) is 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid is C=PNC(CCC(=O)NC(C)(C)C(=O)Oc1ccc(/N=C(\N)NPC)cc1)C(=O)O.
What is the InChIKey of 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid?
The InChIKey is DSQXSSOWKHFTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5P2/c1-18(2,21-14(24)10-9-13(15(25)26)22-29-3)16(27)28-12-7-5-11(6-8-12)20-17(19)23-30-4/h5-8,13,22,30H,3,9-10H2,1-2,4H3,(H,21,24)(H,25,26)(H3,19,20,23).
What are the key properties of 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid?
5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid has a molecular weight of 455.39 g/mol, XLogP of 1.36, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-[[amino-(methylphosphanylamino)methylidene]amino]phenoxy]-2-methyl-1-oxopropan-2-yl]amino]-2-(methylidenephosphanylamino)-5-oxopentanoic acid is sourced from PubChem (CID 129028828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).