(2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide

C19H29N5O6 — CID 129198885

IUPAC(2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCCC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C19H29N5O6/c1-4-13(25)12(6-5-9-21-19(20)30)22-18(29)17(11(2)3)23-14(26)10-24-15(27)7-8-16(24)28/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,22,29)(H,23,26)(H3,20,21,30)/t12-,17-/m1/s1
InChIKeyYMYNFOPWPCRQHJ-SJKOYZFVSA-N
MW423.47 g/mol
LogP-1.04
Rot. Bonds12

About (2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide

(2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (PubChem CID 129198885) has the molecular formula C19H29N5O6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
PubChem CID129198885
Molecular FormulaC19H29N5O6
Molecular Weight423.47 g/mol
Exact Mass423.21
IUPAC Name(2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCCC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C19H29N5O6/c1-4-13(25)12(6-5-9-21-19(20)30)22-18(29)17(11(2)3)23-14(26)10-24-15(27)7-8-16(24)28/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,22,29)(H,23,26)(H3,20,21,30)/t12-,17-/m1/s1
InChIKeyYMYNFOPWPCRQHJ-SJKOYZFVSA-N
XLogP-1.04
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 5-1.04
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-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The IUPAC name of (2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (CID 129198885) is (2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for (2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide is CCC(=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-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The InChIKey is YMYNFOPWPCRQHJ-SJKOYZFVSA-N. The full InChI is InChI=1S/C19H29N5O6/c1-4-13(25)12(6-5-9-21-19(20)30)22-18(29)17(11(2)3)23-14(26)10-24-15(27)7-8-16(24)28/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,22,29)(H,23,26)(H3,20,21,30)/t12-,17-/m1/s1.
What are the key properties of (2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
(2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide has a molecular weight of 423.47 g/mol, XLogP of -1.04, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 129198885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).