(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide

C31H45N5O8 — CID 160656758

IUPAC(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide
SMILESCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCCCCCCN2C(=O)C=CC2=O)c1)C(C)C
InChIInChI=1S/C31H45N5O8/c1-20(2)29(34-21(3)38)25(39)17-22(9-8-14-33-31(32)43)30(42)35-24-11-10-23(19-37)26(18-24)44-16-7-5-4-6-15-36-27(40)12-13-28(36)41/h10-13,18,20,22,29,37H,4-9,14-17,19H2,1-3H3,(H,34,38)(H,35,42)(H3,32,33,43)/t22-,29+/m1/s1
InChIKeyZKQCTVAYLHSBML-MNNSJKJDSA-N
MW615.73 g/mol
LogP2.17
Rot. Bonds20

About (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide

(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide (PubChem CID 160656758) has the molecular formula C31H45N5O8 and a molecular weight of 615.73 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide
PubChem CID160656758
Molecular FormulaC31H45N5O8
Molecular Weight615.73 g/mol
Exact Mass615.33
IUPAC Name(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide
SMILESCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCCCCCCN2C(=O)C=CC2=O)c1)C(C)C
InChIInChI=1S/C31H45N5O8/c1-20(2)29(34-21(3)38)25(39)17-22(9-8-14-33-31(32)43)30(42)35-24-11-10-23(19-37)26(18-24)44-16-7-5-4-6-15-36-27(40)12-13-28(36)41/h10-13,18,20,22,29,37H,4-9,14-17,19H2,1-3H3,(H,34,38)(H,35,42)(H3,32,33,43)/t22-,29+/m1/s1
InChIKeyZKQCTVAYLHSBML-MNNSJKJDSA-N
XLogP2.17
TPSA197.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?
The IUPAC name of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide (CID 160656758) is (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide.
What is the SMILES notation for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?
The canonical SMILES for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide is CC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCCCCCCN2C(=O)C=CC2=O)c1)C(C)C.
What is the InChIKey of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?
The InChIKey is ZKQCTVAYLHSBML-MNNSJKJDSA-N. The full InChI is InChI=1S/C31H45N5O8/c1-20(2)29(34-21(3)38)25(39)17-22(9-8-14-33-31(32)43)30(42)35-24-11-10-23(19-37)26(18-24)44-16-7-5-4-6-15-36-27(40)12-13-28(36)41/h10-13,18,20,22,29,37H,4-9,14-17,19H2,1-3H3,(H,34,38)(H,35,42)(H3,32,33,43)/t22-,29+/m1/s1.
What are the key properties of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?
(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide has a molecular weight of 615.73 g/mol, XLogP of 2.17, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 160656758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).