(2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide

C18H27N5O6 — CID 121313360

IUPAC(2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C18H27N5O6/c1-10(2)16(22-13(25)9-23-14(26)6-7-15(23)27)17(28)21-12(11(3)24)5-4-8-20-18(19)29/h6-7,10,12,16H,4-5,8-9H2,1-3H3,(H,21,28)(H,22,25)(H3,19,20,29)/t12-,16-/m1/s1
InChIKeyJNKBBQSZJUCSKU-MLGOLLRUSA-N
MW409.44 g/mol
LogP-1.43
Rot. Bonds11

About (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide

(2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (PubChem CID 121313360) has the molecular formula C18H27N5O6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
PubChem CID121313360
Molecular FormulaC18H27N5O6
Molecular Weight409.44 g/mol
Exact Mass409.20
IUPAC Name(2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C18H27N5O6/c1-10(2)16(22-13(25)9-23-14(26)6-7-15(23)27)17(28)21-12(11(3)24)5-4-8-20-18(19)29/h6-7,10,12,16H,4-5,8-9H2,1-3H3,(H,21,28)(H,22,25)(H3,19,20,29)/t12-,16-/m1/s1
InChIKeyJNKBBQSZJUCSKU-MLGOLLRUSA-N
XLogP-1.43
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 5-1.43
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The IUPAC name of (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (CID 121313360) is (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide is CC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The InChIKey is JNKBBQSZJUCSKU-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H27N5O6/c1-10(2)16(22-13(25)9-23-14(26)6-7-15(23)27)17(28)21-12(11(3)24)5-4-8-20-18(19)29/h6-7,10,12,16H,4-5,8-9H2,1-3H3,(H,21,28)(H,22,25)(H3,19,20,29)/t12-,16-/m1/s1.
What are the key properties of (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
(2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide has a molecular weight of 409.44 g/mol, XLogP of -1.43, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 121313360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).