2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide

C15H29N5O8 — CID 134591746

IUPAC2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide
SMILESCC(O)C(C)NC(=O)COCCOCCNC(=O)C(CO)NC(=O)NC(N)=O
InChIInChI=1S/C15H29N5O8/c1-9(10(2)22)18-12(23)8-28-6-5-27-4-3-17-13(24)11(7-21)19-15(26)20-14(16)25/h9-11,21-22H,3-8H2,1-2H3,(H,17,24)(H,18,23)(H4,16,19,20,25,26)
InChIKeyZPGYQBPFZVWOED-UHFFFAOYSA-N
MW407.42 g/mol
LogP-3.24
Rot. Bonds13

About 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide

2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide (PubChem CID 134591746) has the molecular formula C15H29N5O8 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide
PubChem CID134591746
Molecular FormulaC15H29N5O8
Molecular Weight407.42 g/mol
Exact Mass407.20
IUPAC Name2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide
SMILESCC(O)C(C)NC(=O)COCCOCCNC(=O)C(CO)NC(=O)NC(N)=O
InChIInChI=1S/C15H29N5O8/c1-9(10(2)22)18-12(23)8-28-6-5-27-4-3-17-13(24)11(7-21)19-15(26)20-14(16)25/h9-11,21-22H,3-8H2,1-2H3,(H,17,24)(H,18,23)(H4,16,19,20,25,26)
InChIKeyZPGYQBPFZVWOED-UHFFFAOYSA-N
XLogP-3.24
TPSA201.34 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 5-3.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide
CID 123586058
5-amino-4-[[1-[2-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 123758302
(4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 134591932
methyl 3-hydroxy-2-[[2-(2-methoxyethoxy)acetyl]amino]propanoate
CID 43422807
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylpropanamide
CID 106235091
(2S)-2-[[2-[2-[2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-sulfanylpropanamide
CID 121419492
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]propanamide
CID 106236536
18-[[(1S)-4-[2-[2-[2-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88941739
(2R)-2-[[(2R)-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanamide
CID 118895063
2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]acetamide
CID 103767893
(2S)-2-amino-N-[2-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]ethoxy]ethyl]propanamide
CID 15459454
(2R)-2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]butanoic acid
CID 106239604

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide (CID 134591746) is 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide is CC(O)C(C)NC(=O)COCCOCCNC(=O)C(CO)NC(=O)NC(N)=O.
What is the InChIKey of 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide?
The InChIKey is ZPGYQBPFZVWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O8/c1-9(10(2)22)18-12(23)8-28-6-5-27-4-3-17-13(24)11(7-21)19-15(26)20-14(16)25/h9-11,21-22H,3-8H2,1-2H3,(H,17,24)(H,18,23)(H4,16,19,20,25,26).
What are the key properties of 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide?
2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide has a molecular weight of 407.42 g/mol, XLogP of -3.24, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 134591746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).