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

C19H29N4O7PS — CID 58587504

IUPACN-[2-[2-[2-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESN[C@@H](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)/t14-/m0/s1
InChIKeyNBKNNJODLBSIQF-AWEZNQCLSA-N
MW488.50 g/mol
LogP-1.00
Rot. Bonds18

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

N-[2-[2-[2-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 58587504) has the molecular formula C19H29N4O7PS and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[2-[2-[2-[[(5S)-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-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID58587504
Molecular FormulaC19H29N4O7PS
Molecular Weight488.50 g/mol
Exact Mass488.15
IUPAC NameN-[2-[2-[2-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESN[C@@H](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)/t14-/m0/s1
InChIKeyNBKNNJODLBSIQF-AWEZNQCLSA-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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Related Compounds

N6-(2-(2-(2-((3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-YL)-1-oxopropyl)amino)ethoxy)ethoxy)acetyl)-L-lysine
CID 91572080
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 20710716
6-[[2-[2-[2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[(5-methyl-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 23526537
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(5-thiophosphorosocarbonylheptylamino)ethoxy]ethoxy]ethyl]propanamide
CID 23526538
6-[[2-[2-[2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-methylhexanamide
CID 23526543
N-[2-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 23526546
2-Amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
CID 23558127
N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 23558131
N-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 57801988
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 58587499
(2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
CID 58587500

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[(5S)-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-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 58587504) is N-[2-[2-[2-[[(5S)-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-[[(5S)-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-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of N-[2-[2-[2-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is NBKNNJODLBSIQF-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of N-[2-[2-[2-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[2-[2-[2-[[(5S)-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-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 58587504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).