N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C22H35N5O6 — CID 72621676

IUPACN-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H35N5O6/c1-14(2)20(21(32)25-16(15(3)28)8-7-12-24-22(23)33)26-17(29)9-5-4-6-13-27-18(30)10-11-19(27)31/h10-11,14,16,20H,4-9,12-13H2,1-3H3,(H,25,32)(H,26,29)(H3,23,24,33)
InChIKeyBACVBGUTBCOVJR-UHFFFAOYSA-N
MW465.55 g/mol
LogP0.13
Rot. Bonds15

About N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 72621676) has the molecular formula C22H35N5O6 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID72621676
Molecular FormulaC22H35N5O6
Molecular Weight465.55 g/mol
Exact Mass465.26
IUPAC NameN-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H35N5O6/c1-14(2)20(21(32)25-16(15(3)28)8-7-12-24-22(23)33)26-17(29)9-5-4-6-13-27-18(30)10-11-19(27)31/h10-11,14,16,20H,4-9,12-13H2,1-3H3,(H,25,32)(H,26,29)(H3,23,24,33)
InChIKeyBACVBGUTBCOVJR-UHFFFAOYSA-N
XLogP0.13
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sclerotiotide C
CID 46849845
2-(2,5-dioxopyrrol-1-yl)-N-[6-oxo-5-(2-oxopropylamino)octyl]acetamide
CID 20778308
2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide
CID 21042087
6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2-(2-oxopropylamino)hexanamide
CID 21299471
2-(Aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
CID 23547207
2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-yl]hexanamide
CID 57910274
2-(dimethylamino)-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]-4-methylpentanamide
CID 58571963
3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide
CID 58692085
(2S)-2-(aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
CID 58932753
N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide
CID 59481974
2-(2,5-dioxopyrrol-1-yl)-N-[5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-oxoheptyl]acetamide
CID 59599630
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 60012424

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 72621676) is N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is BACVBGUTBCOVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O6/c1-14(2)20(21(32)25-16(15(3)28)8-7-12-24-22(23)33)26-17(29)9-5-4-6-13-27-18(30)10-11-19(27)31/h10-11,14,16,20H,4-9,12-13H2,1-3H3,(H,25,32)(H,26,29)(H3,23,24,33).
What are the key properties of N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 465.55 g/mol, XLogP of 0.13, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 72621676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).